[12-(hydroxymethyl)benzo[a]anthracen-7-yl]methanol

C20H16O2 — CID 17375

IUPAC[12-(hydroxymethyl)benzo[a]anthracen-7-yl]methanol
SMILESOCc1c2ccccc2c(CO)c2c1ccc1ccccc12
InChIInChI=1S/C20H16O2/c21-11-18-15-7-3-4-8-16(15)19(12-22)20-14-6-2-1-5-13(14)9-10-17(18)20/h1-10,21-22H,11-12H2
InChIKeyQFWRHTYGECMMSX-UHFFFAOYSA-N
MW288.35 g/mol
LogP4.13
Rot. Bonds2

About [12-(hydroxymethyl)benzo[a]anthracen-7-yl]methanol

[12-(hydroxymethyl)benzo[a]anthracen-7-yl]methanol (PubChem CID 17375) has the molecular formula C20H16O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is [12-(hydroxymethyl)benzo[a]anthracen-7-yl]methanol.

Molecular Properties

Compound Name[12-(hydroxymethyl)benzo[a]anthracen-7-yl]methanol
PubChem CID17375
Molecular FormulaC20H16O2
Molecular Weight288.35 g/mol
Exact Mass288.12
IUPAC Name[12-(hydroxymethyl)benzo[a]anthracen-7-yl]methanol
SMILESOCc1c2ccccc2c(CO)c2c1ccc1ccccc12
InChIInChI=1S/C20H16O2/c21-11-18-15-7-3-4-8-16(15)19(12-22)20-14-6-2-1-5-13(14)9-10-17(18)20/h1-10,21-22H,11-12H2
InChIKeyQFWRHTYGECMMSX-UHFFFAOYSA-N
XLogP4.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [12-(hydroxymethyl)benzo[a]anthracen-7-yl]methanol?
The IUPAC name of [12-(hydroxymethyl)benzo[a]anthracen-7-yl]methanol (CID 17375) is [12-(hydroxymethyl)benzo[a]anthracen-7-yl]methanol.
What is the SMILES notation for [12-(hydroxymethyl)benzo[a]anthracen-7-yl]methanol?
The canonical SMILES for [12-(hydroxymethyl)benzo[a]anthracen-7-yl]methanol is OCc1c2ccccc2c(CO)c2c1ccc1ccccc12.
What is the InChIKey of [12-(hydroxymethyl)benzo[a]anthracen-7-yl]methanol?
The InChIKey is QFWRHTYGECMMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O2/c21-11-18-15-7-3-4-8-16(15)19(12-22)20-14-6-2-1-5-13(14)9-10-17(18)20/h1-10,21-22H,11-12H2.
What are the key properties of [12-(hydroxymethyl)benzo[a]anthracen-7-yl]methanol?
[12-(hydroxymethyl)benzo[a]anthracen-7-yl]methanol has a molecular weight of 288.35 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [12-(hydroxymethyl)benzo[a]anthracen-7-yl]methanol is sourced from PubChem (CID 17375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).