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

C19H16O3 — CID 53462388

IUPAC4-(hydroxymethyl)-10,11-dihydrobenzo[a]anthracene-10,11-diol
SMILESOCc1cccc2c1ccc1cc3c(cc12)C(O)C(O)C=C3
InChIInChI=1S/C19H16O3/c20-10-13-2-1-3-15-14(13)6-4-11-8-12-5-7-18(21)19(22)17(12)9-16(11)15/h1-9,18-22H,10H2
InChIKeyPJTMSYPBIAPKRA-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.91
Rot. Bonds1

About 4-(hydroxymethyl)-10,11-dihydrobenzo[a]anthracene-10,11-diol

4-(hydroxymethyl)-10,11-dihydrobenzo[a]anthracene-10,11-diol (PubChem CID 53462388) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-(hydroxymethyl)-10,11-dihydrobenzo[a]anthracene-10,11-diol.

Molecular Properties

Compound Name4-(hydroxymethyl)-10,11-dihydrobenzo[a]anthracene-10,11-diol
PubChem CID53462388
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name4-(hydroxymethyl)-10,11-dihydrobenzo[a]anthracene-10,11-diol
SMILESOCc1cccc2c1ccc1cc3c(cc12)C(O)C(O)C=C3
InChIInChI=1S/C19H16O3/c20-10-13-2-1-3-15-14(13)6-4-11-8-12-5-7-18(21)19(22)17(12)9-16(11)15/h1-9,18-22H,10H2
InChIKeyPJTMSYPBIAPKRA-UHFFFAOYSA-N
XLogP2.91
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(10S,11S)-10,11-dihydrobenzo[a]anthracene-10,11-diol
CID 23621324
benzo[a]anthracen-8-ylmethanol
CID 25090609
(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
(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
1,4-dioxane;phenanthren-1-ylmethanol
CID 174807196
(13S,14S,18R,19R)-hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(22),2,4,6,8(24),9,11,15(23),16,20-decaene-13,14,18,19-tetrol
CID 15418685
2-chrysen-1-ylethanol
CID 87369772
8-methyl-9H-benzo[a]anthracene-8,9-diol
CID 25090610
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
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
5,6-dihydronaphtho[1,2-b]phenanthrene-5,6-diol
CID 15011
(5R,6R)-5,6-dihydronaphtho[1,2-b]phenanthrene-5,6-diol
CID 19487

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-10,11-dihydrobenzo[a]anthracene-10,11-diol?
The IUPAC name of 4-(hydroxymethyl)-10,11-dihydrobenzo[a]anthracene-10,11-diol (CID 53462388) is 4-(hydroxymethyl)-10,11-dihydrobenzo[a]anthracene-10,11-diol.
What is the SMILES notation for 4-(hydroxymethyl)-10,11-dihydrobenzo[a]anthracene-10,11-diol?
The canonical SMILES for 4-(hydroxymethyl)-10,11-dihydrobenzo[a]anthracene-10,11-diol is OCc1cccc2c1ccc1cc3c(cc12)C(O)C(O)C=C3.
What is the InChIKey of 4-(hydroxymethyl)-10,11-dihydrobenzo[a]anthracene-10,11-diol?
The InChIKey is PJTMSYPBIAPKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3/c20-10-13-2-1-3-15-14(13)6-4-11-8-12-5-7-18(21)19(22)17(12)9-16(11)15/h1-9,18-22H,10H2.
What are the key properties of 4-(hydroxymethyl)-10,11-dihydrobenzo[a]anthracene-10,11-diol?
4-(hydroxymethyl)-10,11-dihydrobenzo[a]anthracene-10,11-diol has a molecular weight of 292.33 g/mol, XLogP of 2.91, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-10,11-dihydrobenzo[a]anthracene-10,11-diol is sourced from PubChem (CID 53462388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).