9-(hydroxymethyl)-6,6-dimethyl-3-pentylbenzo[c]chromen-1-ol

C21H26O3 — CID 3082311

IUPAC9-(hydroxymethyl)-6,6-dimethyl-3-pentylbenzo[c]chromen-1-ol
SMILESCCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2
InChIInChI=1S/C21H26O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h8-12,22-23H,4-7,13H2,1-3H3
InChIKeyYDKZOUNVEIGJPO-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.91
Rot. Bonds5

About 9-(hydroxymethyl)-6,6-dimethyl-3-pentylbenzo[c]chromen-1-ol

9-(hydroxymethyl)-6,6-dimethyl-3-pentylbenzo[c]chromen-1-ol (PubChem CID 3082311) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 9-(hydroxymethyl)-6,6-dimethyl-3-pentylbenzo[c]chromen-1-ol.

Molecular Properties

Compound Name9-(hydroxymethyl)-6,6-dimethyl-3-pentylbenzo[c]chromen-1-ol
PubChem CID3082311
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name9-(hydroxymethyl)-6,6-dimethyl-3-pentylbenzo[c]chromen-1-ol
SMILESCCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2
InChIInChI=1S/C21H26O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h8-12,22-23H,4-7,13H2,1-3H3
InChIKeyYDKZOUNVEIGJPO-UHFFFAOYSA-N
XLogP4.91
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(hydroxymethyl)-6,6-dimethyl-3-pentylbenzo[c]chromen-1-ol?
The IUPAC name of 9-(hydroxymethyl)-6,6-dimethyl-3-pentylbenzo[c]chromen-1-ol (CID 3082311) is 9-(hydroxymethyl)-6,6-dimethyl-3-pentylbenzo[c]chromen-1-ol.
What is the SMILES notation for 9-(hydroxymethyl)-6,6-dimethyl-3-pentylbenzo[c]chromen-1-ol?
The canonical SMILES for 9-(hydroxymethyl)-6,6-dimethyl-3-pentylbenzo[c]chromen-1-ol is CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2.
What is the InChIKey of 9-(hydroxymethyl)-6,6-dimethyl-3-pentylbenzo[c]chromen-1-ol?
The InChIKey is YDKZOUNVEIGJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h8-12,22-23H,4-7,13H2,1-3H3.
What are the key properties of 9-(hydroxymethyl)-6,6-dimethyl-3-pentylbenzo[c]chromen-1-ol?
9-(hydroxymethyl)-6,6-dimethyl-3-pentylbenzo[c]chromen-1-ol has a molecular weight of 326.44 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(hydroxymethyl)-6,6-dimethyl-3-pentylbenzo[c]chromen-1-ol is sourced from PubChem (CID 3082311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).