Standard Compound Records

Database Entry: cq_02510

2D-Structure

3D-Structure

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Basic Information

Name:cis-1,2-Dihydronaphthalene-1,2-diol;(1R,2S)-1,2-Dihydronaphthalene-1,2-diol
Synonyms:cis-1,2-Dihydronaphthalene-1,2-diol;(1R,2S)-1,2-Dihydronaphthalene-1,2-diol;C04314;(1R,2R)-1,2-dihydronaphthalene-1,2-diol
Molecular Weight:162.1852
Formula:C10H10O2
CAS:
Isomeric SMILES:C1=CC=C2[C@H]([C@H](C=CC2=C1)O)O
Canonical SMILES:C1=CC=C2C(C(C=CC2=C1)O)O
InChI:InChI=1/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:22.39 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.63 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C04314
PubChem SID:6972
PubChem CID:440294
ChemIDplus:
CHEBI:15561
HMDB:
PDB Component ID:|NDH|
MetaCyc ID:|CIS-12-DIHYDRONAPHTHALENE-12-DIOL|
UM-BBD ID:|c0334|
BMRB ID:|cis_1_2_dihydronaphthalene_1_2_diol|

NMR related

MMCD Experimental_NMR: expnmr_00669 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3131314,15,311127.5N_AN_AN_A
2C3141413,16,422128.0N_AN_AN_A
3C3151513,19,533126.5N_AN_AN_A
4C3161614,20,644127.0N_AN_AN_A
5C3171718,19,755121.5N_AN_AN_A
6C3181817,21,866119.0N_AN_AN_A
7C4191915,17,2077134.5N_AN_AN_A
8C4202016,19,2288140.0N_AN_AN_A
9C3212118,22,11,99974.1N_AN_AN_A
10C3222220,21,12,10101079.8N_AN_AN_A
11O111121,11111N_AN_AN_AN_A
12O121222,21212N_AN_AN_AN_A
13H9921N_AN_A4.37N_AN_AN_A
14H101022N_AN_A4.62N_AN_AN_A
15H3313N_AN_A7.14N_AN_AN_A
16H4414N_AN_A7.07N_AN_AN_A
17H5515N_AN_A7.23N_AN_AN_A
18H6616N_AN_A7.14N_AN_AN_A
19H7717N_AN_A6.88N_AN_AN_A
20H8818N_AN_A5.98N_AN_AN_A
21H1111N_AN_A4.14N_AN_AN_A
22H2212N_AN_A5.17N_AN_AN_A

Mass Spectra related

C12N14 Mass data:162.068079565
C13N14 Mass data:172.101627943
C12N15 Mass data:162.068079565
C13N15 Mass data:172.101627943

Miscellanea

Order_Status:DONE
Organism:bur; map; azo; ko; bmal243160; bpse28450; mlot381
Location:Fridge C UW Box 3 J2
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;um-bbd
Similar Structure:|cq_03502||cq_02609|
Comments: