1,2,3,4-tetrahydrobenzo[a]anthracene-3,4-diol

C18H16O2 — CID 12601821

IUPAC1,2,3,4-tetrahydrobenzo[a]anthracene-3,4-diol
SMILESOC1CCc2c(ccc3cc4ccccc4cc23)C1O
InChIInChI=1S/C18H16O2/c19-17-8-7-14-15(18(17)20)6-5-13-9-11-3-1-2-4-12(11)10-16(13)14/h1-6,9-10,17-20H,7-8H2
InChIKeyTWMOMMCFHGETNT-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.33
Rot. Bonds

About 1,2,3,4-tetrahydrobenzo[a]anthracene-3,4-diol

1,2,3,4-tetrahydrobenzo[a]anthracene-3,4-diol (PubChem CID 12601821) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1,2,3,4-tetrahydrobenzo[a]anthracene-3,4-diol.

Molecular Properties

Compound Name1,2,3,4-tetrahydrobenzo[a]anthracene-3,4-diol
PubChem CID12601821
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name1,2,3,4-tetrahydrobenzo[a]anthracene-3,4-diol
SMILESOC1CCc2c(ccc3cc4ccccc4cc23)C1O
InChIInChI=1S/C18H16O2/c19-17-8-7-14-15(18(17)20)6-5-13-9-11-3-1-2-4-12(11)10-16(13)14/h1-6,9-10,17-20H,7-8H2
InChIKeyTWMOMMCFHGETNT-UHFFFAOYSA-N
XLogP3.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1,2,3,4-tetrahydrobenzo[a]anthracene-3,4-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

(2R,3S,4R)-1,2,3,4-tetrahydrobenzo[a]anthracene-2,3,4-triol
CID 5326482
1-(cyclononylmethyl)anthracene
CID 173272600
heptacyclo[16.12.0.03,16.05,14.06,11.020,29.022,27]triaconta-1(30),2,4,6(11),12,14,16,18,20,22,24,26,28-tridecaene
CID 20823197
octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaen-10-ol
CID 87638914
acetic acid;(1R,2R)-2-bromo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-ol
CID 71423199
heptacen-1-ol
CID 150633624
tetracyclo[8.6.0.03,8.012,15]hexadeca-1,3,5,7,9,11,15-heptaene-11,16-diol
CID 71321539
2-(7-octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaenyl)oxirane
CID 141353663
1-nitro-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8-diol
CID 21125620
naphthalene;6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene
CID 174496673
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene
CID 140743025

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydrobenzo[a]anthracene-3,4-diol?
The IUPAC name of 1,2,3,4-tetrahydrobenzo[a]anthracene-3,4-diol (CID 12601821) is 1,2,3,4-tetrahydrobenzo[a]anthracene-3,4-diol.
What is the SMILES notation for 1,2,3,4-tetrahydrobenzo[a]anthracene-3,4-diol?
The canonical SMILES for 1,2,3,4-tetrahydrobenzo[a]anthracene-3,4-diol is OC1CCc2c(ccc3cc4ccccc4cc23)C1O.
What is the InChIKey of 1,2,3,4-tetrahydrobenzo[a]anthracene-3,4-diol?
The InChIKey is TWMOMMCFHGETNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2/c19-17-8-7-14-15(18(17)20)6-5-13-9-11-3-1-2-4-12(11)10-16(13)14/h1-6,9-10,17-20H,7-8H2.
What are the key properties of 1,2,3,4-tetrahydrobenzo[a]anthracene-3,4-diol?
1,2,3,4-tetrahydrobenzo[a]anthracene-3,4-diol has a molecular weight of 264.32 g/mol, XLogP of 3.33, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydrobenzo[a]anthracene-3,4-diol is sourced from PubChem (CID 12601821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).