9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromen-1-ol

C25H34O3 — CID 10500128

IUPAC9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromen-1-ol
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2
InChIInChI=1S/C25H34O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10-11,13-15,26-27H,6-9,12,16H2,1-5H3
InChIKeyKAXNKZYLOMFBHO-UHFFFAOYSA-N
MW382.54 g/mol
LogP6.43
Rot. Bonds7

About 9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromen-1-ol

9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromen-1-ol (PubChem CID 10500128) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is 9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromen-1-ol.

Molecular Properties

Compound Name9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromen-1-ol
PubChem CID10500128
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromen-1-ol
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2
InChIInChI=1S/C25H34O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10-11,13-15,26-27H,6-9,12,16H2,1-5H3
InChIKeyKAXNKZYLOMFBHO-UHFFFAOYSA-N
XLogP6.43
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.43
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-(2-methyloctan-2-yl)benzo[c]chromen-1-ol?
The IUPAC name of 9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromen-1-ol (CID 10500128) is 9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromen-1-ol.
What is the SMILES notation for 9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromen-1-ol?
The canonical SMILES for 9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromen-1-ol is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2.
What is the InChIKey of 9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromen-1-ol?
The InChIKey is KAXNKZYLOMFBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10-11,13-15,26-27H,6-9,12,16H2,1-5H3.
What are the key properties of 9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromen-1-ol?
9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromen-1-ol has a molecular weight of 382.54 g/mol, XLogP of 6.43, 7 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-(2-methyloctan-2-yl)benzo[c]chromen-1-ol is sourced from PubChem (CID 10500128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).