2,4-dicyclohexyl-7,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydrochromene

C23H40O — CID 3071115

IUPAC2,4-dicyclohexyl-7,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydrochromene
SMILESCC1(C)CCC2C(C1)OC(C1CCCCC1)CC2C1CCCCC1
InChIInChI=1S/C23H40O/c1-23(2)14-13-19-20(17-9-5-3-6-10-17)15-21(24-22(19)16-23)18-11-7-4-8-12-18/h17-22H,3-16H2,1-2H3
InChIKeyHXAXUECAAWCJSH-UHFFFAOYSA-N
MW332.57 g/mol
LogP6.75
Rot. Bonds2

About 2,4-dicyclohexyl-7,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydrochromene

2,4-dicyclohexyl-7,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydrochromene (PubChem CID 3071115) has the molecular formula C23H40O and a molecular weight of 332.57 g/mol. Its IUPAC name is 2,4-dicyclohexyl-7,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydrochromene.

Molecular Properties

Compound Name2,4-dicyclohexyl-7,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydrochromene
PubChem CID3071115
Molecular FormulaC23H40O
Molecular Weight332.57 g/mol
Exact Mass332.31
IUPAC Name2,4-dicyclohexyl-7,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydrochromene
SMILESCC1(C)CCC2C(C1)OC(C1CCCCC1)CC2C1CCCCC1
InChIInChI=1S/C23H40O/c1-23(2)14-13-19-20(17-9-5-3-6-10-17)15-21(24-22(19)16-23)18-11-7-4-8-12-18/h17-22H,3-16H2,1-2H3
InChIKeyHXAXUECAAWCJSH-UHFFFAOYSA-N
XLogP6.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.57
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4-dicyclohexyl-7,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydrochromene?
The IUPAC name of 2,4-dicyclohexyl-7,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydrochromene (CID 3071115) is 2,4-dicyclohexyl-7,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydrochromene.
What is the SMILES notation for 2,4-dicyclohexyl-7,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydrochromene?
The canonical SMILES for 2,4-dicyclohexyl-7,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydrochromene is CC1(C)CCC2C(C1)OC(C1CCCCC1)CC2C1CCCCC1.
What is the InChIKey of 2,4-dicyclohexyl-7,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydrochromene?
The InChIKey is HXAXUECAAWCJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O/c1-23(2)14-13-19-20(17-9-5-3-6-10-17)15-21(24-22(19)16-23)18-11-7-4-8-12-18/h17-22H,3-16H2,1-2H3.
What are the key properties of 2,4-dicyclohexyl-7,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydrochromene?
2,4-dicyclohexyl-7,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydrochromene has a molecular weight of 332.57 g/mol, XLogP of 6.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dicyclohexyl-7,7-dimethyl-2,3,4,4a,5,6,8,8a-octahydrochromene is sourced from PubChem (CID 3071115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).