(8S,9S)-7,12-dimethyl-8,9-dihydrobenzo[a]anthracene-8,9-diol

C20H18O2 — CID 54071625

IUPAC(8S,9S)-7,12-dimethyl-8,9-dihydrobenzo[a]anthracene-8,9-diol
SMILESCc1c2c(c(C)c3c1ccc1ccccc13)C=C[C@H](O)[C@H]2O
InChIInChI=1S/C20H18O2/c1-11-15-9-10-17(21)20(22)19(15)12(2)14-8-7-13-5-3-4-6-16(13)18(11)14/h3-10,17,20-22H,1-2H3/t17-,20+/m0/s1
InChIKeyMGVSNRUTBCLGBA-FXAWDEMLSA-N
MW290.36 g/mol
LogP4.03
Rot. Bonds

About (8S,9S)-7,12-dimethyl-8,9-dihydrobenzo[a]anthracene-8,9-diol

(8S,9S)-7,12-dimethyl-8,9-dihydrobenzo[a]anthracene-8,9-diol (PubChem CID 54071625) has the molecular formula C20H18O2 and a molecular weight of 290.36 g/mol. Its IUPAC name is (8S,9S)-7,12-dimethyl-8,9-dihydrobenzo[a]anthracene-8,9-diol.

Molecular Properties

Compound Name(8S,9S)-7,12-dimethyl-8,9-dihydrobenzo[a]anthracene-8,9-diol
PubChem CID54071625
Molecular FormulaC20H18O2
Molecular Weight290.36 g/mol
Exact Mass290.13
IUPAC Name(8S,9S)-7,12-dimethyl-8,9-dihydrobenzo[a]anthracene-8,9-diol
SMILESCc1c2c(c(C)c3c1ccc1ccccc13)C=C[C@H](O)[C@H]2O
InChIInChI=1S/C20H18O2/c1-11-15-9-10-17(21)20(22)19(15)12(2)14-8-7-13-5-3-4-6-16(13)18(11)14/h3-10,17,20-22H,1-2H3/t17-,20+/m0/s1
InChIKeyMGVSNRUTBCLGBA-FXAWDEMLSA-N
XLogP4.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (8S,9S)-7,12-dimethyl-8,9-dihydrobenzo[a]anthracene-8,9-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8R,9R)-2-fluoro-7,12-dimethyl-8,9-dihydrobenzo[a]anthracene-8,9-diol
CID 71408280
(6S,7S,22R,23R)-hexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5(10),8,12,14,16,19(24),20,25-undecaene-6,7,22,23-tetrol
CID 10500935
11-methyl-16,17-dihydro-15H-cyclopenta[a]phenanthrene-16,17-diol
CID 53463158
1,3,4-trimethylphenanthrene
CID 53421592
(10S,11S)-10,11-dihydrobenzo[a]anthracene-10,11-diol
CID 23621324
acetic acid;7,12-dimethylbenzo[a]anthracen-11-ol
CID 71390295
(1R,2S,3R,4S)-3-bromo-11-methyl-1,2,3,4-tetrahydrochrysene-1,2,4-triol
CID 23254026
(3S,5R,6S,7R)-10-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol
CID 23254024
hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,22,24-dodecaene
CID 58027814
benzo[c]phenanthrene;chrysene
CID 161372898
tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
2-methyl-2H-phenanthren-1-one
CID 154182792

Frequently Asked Questions

What is the IUPAC name of (8S,9S)-7,12-dimethyl-8,9-dihydrobenzo[a]anthracene-8,9-diol?
The IUPAC name of (8S,9S)-7,12-dimethyl-8,9-dihydrobenzo[a]anthracene-8,9-diol (CID 54071625) is (8S,9S)-7,12-dimethyl-8,9-dihydrobenzo[a]anthracene-8,9-diol.
What is the SMILES notation for (8S,9S)-7,12-dimethyl-8,9-dihydrobenzo[a]anthracene-8,9-diol?
The canonical SMILES for (8S,9S)-7,12-dimethyl-8,9-dihydrobenzo[a]anthracene-8,9-diol is Cc1c2c(c(C)c3c1ccc1ccccc13)C=C[C@H](O)[C@H]2O.
What is the InChIKey of (8S,9S)-7,12-dimethyl-8,9-dihydrobenzo[a]anthracene-8,9-diol?
The InChIKey is MGVSNRUTBCLGBA-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H18O2/c1-11-15-9-10-17(21)20(22)19(15)12(2)14-8-7-13-5-3-4-6-16(13)18(11)14/h3-10,17,20-22H,1-2H3/t17-,20+/m0/s1.
What are the key properties of (8S,9S)-7,12-dimethyl-8,9-dihydrobenzo[a]anthracene-8,9-diol?
(8S,9S)-7,12-dimethyl-8,9-dihydrobenzo[a]anthracene-8,9-diol has a molecular weight of 290.36 g/mol, XLogP of 4.03, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S)-7,12-dimethyl-8,9-dihydrobenzo[a]anthracene-8,9-diol is sourced from PubChem (CID 54071625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).