1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8-dihydro-6aH-benzo[c]chromen-9-one

C24H34O3 — CID 12895760

IUPAC1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8-dihydro-6aH-benzo[c]chromen-9-one
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)C=C21
InChIInChI=1S/C24H34O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-15,19,26H,6-12H2,1-5H3
InChIKeyYIBUJAXIRPUGSF-UHFFFAOYSA-N
MW370.53 g/mol
LogP6.17
Rot. Bonds6

About 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8-dihydro-6aH-benzo[c]chromen-9-one

1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8-dihydro-6aH-benzo[c]chromen-9-one (PubChem CID 12895760) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8-dihydro-6aH-benzo[c]chromen-9-one.

Molecular Properties

Compound Name1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8-dihydro-6aH-benzo[c]chromen-9-one
PubChem CID12895760
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8-dihydro-6aH-benzo[c]chromen-9-one
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)C=C21
InChIInChI=1S/C24H34O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-15,19,26H,6-12H2,1-5H3
InChIKeyYIBUJAXIRPUGSF-UHFFFAOYSA-N
XLogP6.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 56.17
H-Bond Donors ≤ 51
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 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8-dihydro-6aH-benzo[c]chromen-9-one?
The IUPAC name of 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8-dihydro-6aH-benzo[c]chromen-9-one (CID 12895760) is 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8-dihydro-6aH-benzo[c]chromen-9-one.
What is the SMILES notation for 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8-dihydro-6aH-benzo[c]chromen-9-one?
The canonical SMILES for 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8-dihydro-6aH-benzo[c]chromen-9-one is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)C=C21.
What is the InChIKey of 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8-dihydro-6aH-benzo[c]chromen-9-one?
The InChIKey is YIBUJAXIRPUGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-15,19,26H,6-12H2,1-5H3.
What are the key properties of 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8-dihydro-6aH-benzo[c]chromen-9-one?
1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8-dihydro-6aH-benzo[c]chromen-9-one has a molecular weight of 370.53 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8-dihydro-6aH-benzo[c]chromen-9-one is sourced from PubChem (CID 12895760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).