2-[2-cyclohexyl-5-methyl-3-(2-methylphenyl)-6-(2-methylsulfanylethyl)-4-phenylphenyl]oxolane

C33H40OS — CID 141118637

IUPAC2-[2-cyclohexyl-5-methyl-3-(2-methylphenyl)-6-(2-methylsulfanylethyl)-4-phenylphenyl]oxolane
SMILESCSCCc1c(C)c(-c2ccccc2)c(-c2ccccc2C)c(C2CCCCC2)c1C1CCCO1
InChIInChI=1S/C33H40OS/c1-23-13-10-11-18-27(23)33-30(25-14-6-4-7-15-25)24(2)28(20-22-35-3)32(29-19-12-21-34-29)31(33)26-16-8-5-9-17-26/h4,6-7,10-11,13-15,18,26,29H,5,8-9,12,16-17,19-22H2,1-3H3
InChIKeyNZRHVHAHEPAKRR-UHFFFAOYSA-N
MW484.75 g/mol
LogP9.44
Rot. Bonds7

About 2-[2-cyclohexyl-5-methyl-3-(2-methylphenyl)-6-(2-methylsulfanylethyl)-4-phenylphenyl]oxolane

2-[2-cyclohexyl-5-methyl-3-(2-methylphenyl)-6-(2-methylsulfanylethyl)-4-phenylphenyl]oxolane (PubChem CID 141118637) has the molecular formula C33H40OS and a molecular weight of 484.75 g/mol. Its IUPAC name is 2-[2-cyclohexyl-5-methyl-3-(2-methylphenyl)-6-(2-methylsulfanylethyl)-4-phenylphenyl]oxolane.

Molecular Properties

Compound Name2-[2-cyclohexyl-5-methyl-3-(2-methylphenyl)-6-(2-methylsulfanylethyl)-4-phenylphenyl]oxolane
PubChem CID141118637
Molecular FormulaC33H40OS
Molecular Weight484.75 g/mol
Exact Mass484.28
IUPAC Name2-[2-cyclohexyl-5-methyl-3-(2-methylphenyl)-6-(2-methylsulfanylethyl)-4-phenylphenyl]oxolane
SMILESCSCCc1c(C)c(-c2ccccc2)c(-c2ccccc2C)c(C2CCCCC2)c1C1CCCO1
InChIInChI=1S/C33H40OS/c1-23-13-10-11-18-27(23)33-30(25-14-6-4-7-15-25)24(2)28(20-22-35-3)32(29-19-12-21-34-29)31(33)26-16-8-5-9-17-26/h4,6-7,10-11,13-15,18,26,29H,5,8-9,12,16-17,19-22H2,1-3H3
InChIKeyNZRHVHAHEPAKRR-UHFFFAOYSA-N
XLogP9.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.75
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclohexyl-5-methyl-3-(2-methylphenyl)-6-(2-methylsulfanylethyl)-4-phenylphenyl]oxolane?
The IUPAC name of 2-[2-cyclohexyl-5-methyl-3-(2-methylphenyl)-6-(2-methylsulfanylethyl)-4-phenylphenyl]oxolane (CID 141118637) is 2-[2-cyclohexyl-5-methyl-3-(2-methylphenyl)-6-(2-methylsulfanylethyl)-4-phenylphenyl]oxolane.
What is the SMILES notation for 2-[2-cyclohexyl-5-methyl-3-(2-methylphenyl)-6-(2-methylsulfanylethyl)-4-phenylphenyl]oxolane?
The canonical SMILES for 2-[2-cyclohexyl-5-methyl-3-(2-methylphenyl)-6-(2-methylsulfanylethyl)-4-phenylphenyl]oxolane is CSCCc1c(C)c(-c2ccccc2)c(-c2ccccc2C)c(C2CCCCC2)c1C1CCCO1.
What is the InChIKey of 2-[2-cyclohexyl-5-methyl-3-(2-methylphenyl)-6-(2-methylsulfanylethyl)-4-phenylphenyl]oxolane?
The InChIKey is NZRHVHAHEPAKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40OS/c1-23-13-10-11-18-27(23)33-30(25-14-6-4-7-15-25)24(2)28(20-22-35-3)32(29-19-12-21-34-29)31(33)26-16-8-5-9-17-26/h4,6-7,10-11,13-15,18,26,29H,5,8-9,12,16-17,19-22H2,1-3H3.
What are the key properties of 2-[2-cyclohexyl-5-methyl-3-(2-methylphenyl)-6-(2-methylsulfanylethyl)-4-phenylphenyl]oxolane?
2-[2-cyclohexyl-5-methyl-3-(2-methylphenyl)-6-(2-methylsulfanylethyl)-4-phenylphenyl]oxolane has a molecular weight of 484.75 g/mol, XLogP of 9.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclohexyl-5-methyl-3-(2-methylphenyl)-6-(2-methylsulfanylethyl)-4-phenylphenyl]oxolane is sourced from PubChem (CID 141118637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).