(10S,11S)-10,11-dihydrobenzo[a]anthracene-10,11-diol

C18H14O2 — CID 23621324

IUPAC(10S,11S)-10,11-dihydrobenzo[a]anthracene-10,11-diol
SMILESO[C@H]1C=Cc2cc3ccc4ccccc4c3cc2[C@@H]1O
InChIInChI=1S/C18H14O2/c19-17-8-7-13-9-12-6-5-11-3-1-2-4-14(11)15(12)10-16(13)18(17)20/h1-10,17-20H/t17-,18-/m0/s1
InChIKeyQMZBNBYLXIIEFF-ROUUACIJSA-N
MW262.31 g/mol
LogP3.41
Rot. Bonds

About (10S,11S)-10,11-dihydrobenzo[a]anthracene-10,11-diol

(10S,11S)-10,11-dihydrobenzo[a]anthracene-10,11-diol (PubChem CID 23621324) has the molecular formula C18H14O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is (10S,11S)-10,11-dihydrobenzo[a]anthracene-10,11-diol.

Molecular Properties

Compound Name(10S,11S)-10,11-dihydrobenzo[a]anthracene-10,11-diol
PubChem CID23621324
Molecular FormulaC18H14O2
Molecular Weight262.31 g/mol
Exact Mass262.10
IUPAC Name(10S,11S)-10,11-dihydrobenzo[a]anthracene-10,11-diol
SMILESO[C@H]1C=Cc2cc3ccc4ccccc4c3cc2[C@@H]1O
InChIInChI=1S/C18H14O2/c19-17-8-7-13-9-12-6-5-11-3-1-2-4-14(11)15(12)10-16(13)18(17)20/h1-10,17-20H/t17-,18-/m0/s1
InChIKeyQMZBNBYLXIIEFF-ROUUACIJSA-N
XLogP3.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(hydroxymethyl)-10,11-dihydrobenzo[a]anthracene-10,11-diol
CID 53462388
8-methyl-9H-benzo[a]anthracene-8,9-diol
CID 25090610
(5R,6R)-5,6-dihydronaphtho[1,2-b]phenanthrene-5,6-diol
CID 19487
5,6-dihydronaphtho[1,2-b]phenanthrene-5,6-diol
CID 15011
naphtho[1,2-b]phenanthrene
CID 5889
(4S,6R,8S)-5-oxapentacyclo[9.8.0.03,9.04,6.012,17]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol
CID 21122826
phenanthrene-2,3-diol
CID 23048019
(7R,8R,18S,19S)-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,10,12,15,17(22),20-nonaene-7,8,18,19-tetrol
CID 10712585
pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 160736098
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024

Frequently Asked Questions

What is the IUPAC name of (10S,11S)-10,11-dihydrobenzo[a]anthracene-10,11-diol?
The IUPAC name of (10S,11S)-10,11-dihydrobenzo[a]anthracene-10,11-diol (CID 23621324) is (10S,11S)-10,11-dihydrobenzo[a]anthracene-10,11-diol.
What is the SMILES notation for (10S,11S)-10,11-dihydrobenzo[a]anthracene-10,11-diol?
The canonical SMILES for (10S,11S)-10,11-dihydrobenzo[a]anthracene-10,11-diol is O[C@H]1C=Cc2cc3ccc4ccccc4c3cc2[C@@H]1O.
What is the InChIKey of (10S,11S)-10,11-dihydrobenzo[a]anthracene-10,11-diol?
The InChIKey is QMZBNBYLXIIEFF-ROUUACIJSA-N. The full InChI is InChI=1S/C18H14O2/c19-17-8-7-13-9-12-6-5-11-3-1-2-4-14(11)15(12)10-16(13)18(17)20/h1-10,17-20H/t17-,18-/m0/s1.
What are the key properties of (10S,11S)-10,11-dihydrobenzo[a]anthracene-10,11-diol?
(10S,11S)-10,11-dihydrobenzo[a]anthracene-10,11-diol has a molecular weight of 262.31 g/mol, XLogP of 3.41, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11S)-10,11-dihydrobenzo[a]anthracene-10,11-diol is sourced from PubChem (CID 23621324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).