Standard Compound Records

Database Entry: cq_05693

2D-Structure

3D-Structure

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Basic Information

Name:Precocene 1;Precocene I
Synonyms:Precocene 1;Precocene I;17598-02-6;2,2-Dimethyl-7-methoxy-2H-1-benzopyran;2H-1-BENZOPYRAN, 2,2-DIMETHYL-7-METHOXY-;2H-1-Benzopyran, 7-methoxy-2,2-dimethyl-;5-17-04-00270 (Beilstein Handbook Reference);6-Demethoxyageratochromene;7-Methoxy-2,2-dimethylchromene;AI3-36846;BRN 0133917;Demethoxyageratochromene;EINECS 241-566-0;NSC 318791;PRICOCENE I;7-methoxy-2,2-dimethyl-chromene
Molecular Weight:190.23836
Formula:C12H14O2
CAS:17598-02-6
Isomeric SMILES:CC1(C=CC2=C(O1)C=C(C=C2)OC)C
Canonical SMILES:CC1(C=CC2=C(O1)C=C(C=C2)OC)C
InChI:InChI=1/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3
Experimental Water Solubility:
Predicted Water Solubility:67.5 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):3.35 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.36 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C09017
PubChem SID:171063
PubChem CID:28619
ChemIDplus:017598026
CHEBI:8368
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|precocene_1|

NMR related

MMCD Experimental_NMR: expnmr_00766 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1261928,9,10,111128.2N_AN_AN_A
2C1271928,12,13,142128.2N_AN_AN_A
3C1251815,6,7,83355.8N_AN_AN_A
4C3171018,22,155106.0N_AN_AN_A
5C3181117,24,244128.0N_AN_AN_A
6C3191222,23,388100.5N_AN_AN_A
7C3201321,24,466118.0N_AN_AN_A
8C3211420,28,577128.5N_AN_AN_A
9C4221517,19,151010160.5N_AN_AN_A
10C4241718,20,2399107.5N_AN_AN_A
11C4231619,24,161111155.5N_AN_AN_A
12C4282026,27,21,16121277.2N_AN_AN_A
13O16923,281414N_AN_AN_AN_A
14O15825,221313N_AN_AN_AN_A
15H9726N_AN_A1.58N_AN_AN_A
16H10726N_AN_A1.58N_AN_AN_A
17H11726N_AN_A1.58N_AN_AN_A
18H12727N_AN_A1.58N_AN_AN_A
19H13727N_AN_A1.58N_AN_AN_A
20H14727N_AN_A1.58N_AN_AN_A
21H6625N_AN_A3.86N_AN_AN_A
22H7625N_AN_A3.86N_AN_AN_A
23H8625N_AN_A3.86N_AN_AN_A
24H1117N_AN_A6.77N_AN_AN_A
25H2218N_AN_A8.03N_AN_AN_A
26H3319N_AN_A6.54N_AN_AN_A
27H4420N_AN_A6.88N_AN_AN_A
28H5521N_AN_A5.98N_AN_AN_A

Mass Spectra related

C12N14 Mass data:190.099379694
C13N14 Mass data:202.139637747
C12N15 Mass data:190.099379694
C13N15 Mass data:202.139637747

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: