3-[hydroxy(phenyl)methyl]-5,5-bis(5-methyl-2-propan-2-ylcyclohexyl)-4-(4-methylsulfonylphenyl)furan-2-one

C38H52O5S — CID 70217812

IUPAC3-[hydroxy(phenyl)methyl]-5,5-bis(5-methyl-2-propan-2-ylcyclohexyl)-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1CCC(C(C)C)C(C2(C3CC(C)CCC3C(C)C)OC(=O)C(C(O)c3ccccc3)=C2c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C38H52O5S/c1-23(2)30-19-13-25(5)21-32(30)38(33-22-26(6)14-20-31(33)24(3)4)35(27-15-17-29(18-16-27)44(7,41)42)34(37(40)43-38)36(39)28-11-9-8-10-12-28/h8-12,15-18,23-26,30-33,36,39H,13-14,19-22H2,1-7H3
InChIKeyXYQUFSREFLSTLE-UHFFFAOYSA-N
MW620.90 g/mol
LogP8.29
Rot. Bonds8

About 3-[hydroxy(phenyl)methyl]-5,5-bis(5-methyl-2-propan-2-ylcyclohexyl)-4-(4-methylsulfonylphenyl)furan-2-one

3-[hydroxy(phenyl)methyl]-5,5-bis(5-methyl-2-propan-2-ylcyclohexyl)-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 70217812) has the molecular formula C38H52O5S and a molecular weight of 620.90 g/mol. Its IUPAC name is 3-[hydroxy(phenyl)methyl]-5,5-bis(5-methyl-2-propan-2-ylcyclohexyl)-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-[hydroxy(phenyl)methyl]-5,5-bis(5-methyl-2-propan-2-ylcyclohexyl)-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID70217812
Molecular FormulaC38H52O5S
Molecular Weight620.90 g/mol
Exact Mass620.35
IUPAC Name3-[hydroxy(phenyl)methyl]-5,5-bis(5-methyl-2-propan-2-ylcyclohexyl)-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1CCC(C(C)C)C(C2(C3CC(C)CCC3C(C)C)OC(=O)C(C(O)c3ccccc3)=C2c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C38H52O5S/c1-23(2)30-19-13-25(5)21-32(30)38(33-22-26(6)14-20-31(33)24(3)4)35(27-15-17-29(18-16-27)44(7,41)42)34(37(40)43-38)36(39)28-11-9-8-10-12-28/h8-12,15-18,23-26,30-33,36,39H,13-14,19-22H2,1-7H3
InChIKeyXYQUFSREFLSTLE-UHFFFAOYSA-N
XLogP8.29
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.90
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(phenyl)methyl]-5,5-bis(5-methyl-2-propan-2-ylcyclohexyl)-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-[hydroxy(phenyl)methyl]-5,5-bis(5-methyl-2-propan-2-ylcyclohexyl)-4-(4-methylsulfonylphenyl)furan-2-one (CID 70217812) is 3-[hydroxy(phenyl)methyl]-5,5-bis(5-methyl-2-propan-2-ylcyclohexyl)-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-[hydroxy(phenyl)methyl]-5,5-bis(5-methyl-2-propan-2-ylcyclohexyl)-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-[hydroxy(phenyl)methyl]-5,5-bis(5-methyl-2-propan-2-ylcyclohexyl)-4-(4-methylsulfonylphenyl)furan-2-one is CC1CCC(C(C)C)C(C2(C3CC(C)CCC3C(C)C)OC(=O)C(C(O)c3ccccc3)=C2c2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of 3-[hydroxy(phenyl)methyl]-5,5-bis(5-methyl-2-propan-2-ylcyclohexyl)-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is XYQUFSREFLSTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O5S/c1-23(2)30-19-13-25(5)21-32(30)38(33-22-26(6)14-20-31(33)24(3)4)35(27-15-17-29(18-16-27)44(7,41)42)34(37(40)43-38)36(39)28-11-9-8-10-12-28/h8-12,15-18,23-26,30-33,36,39H,13-14,19-22H2,1-7H3.
What are the key properties of 3-[hydroxy(phenyl)methyl]-5,5-bis(5-methyl-2-propan-2-ylcyclohexyl)-4-(4-methylsulfonylphenyl)furan-2-one?
3-[hydroxy(phenyl)methyl]-5,5-bis(5-methyl-2-propan-2-ylcyclohexyl)-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 620.90 g/mol, XLogP of 8.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(phenyl)methyl]-5,5-bis(5-methyl-2-propan-2-ylcyclohexyl)-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 70217812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).