12-(hydroxymethyl)-7-methyl-5,6-dihydrobenzo[a]anthracene-5,6-diol

C20H18O3 — CID 53462373

IUPAC12-(hydroxymethyl)-7-methyl-5,6-dihydrobenzo[a]anthracene-5,6-diol
SMILESCc1c2c(c(CO)c3ccccc13)-c1ccccc1C(O)C2O
InChIInChI=1S/C20H18O3/c1-11-12-6-2-3-7-13(12)16(10-21)18-14-8-4-5-9-15(14)19(22)20(23)17(11)18/h2-9,19-23H,10H2,1H3
InChIKeyQOHPSSDCGJLZCM-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.39
Rot. Bonds1

About 12-(hydroxymethyl)-7-methyl-5,6-dihydrobenzo[a]anthracene-5,6-diol

12-(hydroxymethyl)-7-methyl-5,6-dihydrobenzo[a]anthracene-5,6-diol (PubChem CID 53462373) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is 12-(hydroxymethyl)-7-methyl-5,6-dihydrobenzo[a]anthracene-5,6-diol.

Molecular Properties

Compound Name12-(hydroxymethyl)-7-methyl-5,6-dihydrobenzo[a]anthracene-5,6-diol
PubChem CID53462373
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name12-(hydroxymethyl)-7-methyl-5,6-dihydrobenzo[a]anthracene-5,6-diol
SMILESCc1c2c(c(CO)c3ccccc13)-c1ccccc1C(O)C2O
InChIInChI=1S/C20H18O3/c1-11-12-6-2-3-7-13(12)16(10-21)18-14-8-4-5-9-15(14)19(22)20(23)17(11)18/h2-9,19-23H,10H2,1H3
InChIKeyQOHPSSDCGJLZCM-UHFFFAOYSA-N
XLogP3.39
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-(hydroxymethyl)-7-methyl-5,6-dihydrobenzo[a]anthracene-5,6-diol?
The IUPAC name of 12-(hydroxymethyl)-7-methyl-5,6-dihydrobenzo[a]anthracene-5,6-diol (CID 53462373) is 12-(hydroxymethyl)-7-methyl-5,6-dihydrobenzo[a]anthracene-5,6-diol.
What is the SMILES notation for 12-(hydroxymethyl)-7-methyl-5,6-dihydrobenzo[a]anthracene-5,6-diol?
The canonical SMILES for 12-(hydroxymethyl)-7-methyl-5,6-dihydrobenzo[a]anthracene-5,6-diol is Cc1c2c(c(CO)c3ccccc13)-c1ccccc1C(O)C2O.
What is the InChIKey of 12-(hydroxymethyl)-7-methyl-5,6-dihydrobenzo[a]anthracene-5,6-diol?
The InChIKey is QOHPSSDCGJLZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3/c1-11-12-6-2-3-7-13(12)16(10-21)18-14-8-4-5-9-15(14)19(22)20(23)17(11)18/h2-9,19-23H,10H2,1H3.
What are the key properties of 12-(hydroxymethyl)-7-methyl-5,6-dihydrobenzo[a]anthracene-5,6-diol?
12-(hydroxymethyl)-7-methyl-5,6-dihydrobenzo[a]anthracene-5,6-diol has a molecular weight of 306.36 g/mol, XLogP of 3.39, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(hydroxymethyl)-7-methyl-5,6-dihydrobenzo[a]anthracene-5,6-diol is sourced from PubChem (CID 53462373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).