5-[[4-[3-[4-(tert-butylsulfinylmethyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one

C29H40O4S — CID 76827195

IUPAC5-[[4-[3-[4-(tert-butylsulfinylmethyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
SMILESCCC(CC)(c1ccc(CS(=O)C(C)(C)C)c(C)c1)c1ccc(OCC2CCC(=O)O2)c(C)c1
InChIInChI=1S/C29H40O4S/c1-8-29(9-2,23-11-10-22(20(3)16-23)19-34(31)28(5,6)7)24-12-14-26(21(4)17-24)32-18-25-13-15-27(30)33-25/h10-12,14,16-17,25H,8-9,13,15,18-19H2,1-7H3
InChIKeySVPWBGSMFWAKHN-UHFFFAOYSA-N
MW484.70 g/mol
LogP6.54
Rot. Bonds9

About 5-[[4-[3-[4-(tert-butylsulfinylmethyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one

5-[[4-[3-[4-(tert-butylsulfinylmethyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one (PubChem CID 76827195) has the molecular formula C29H40O4S and a molecular weight of 484.70 g/mol. Its IUPAC name is 5-[[4-[3-[4-(tert-butylsulfinylmethyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one.

Molecular Properties

Compound Name5-[[4-[3-[4-(tert-butylsulfinylmethyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
PubChem CID76827195
Molecular FormulaC29H40O4S
Molecular Weight484.70 g/mol
Exact Mass484.26
IUPAC Name5-[[4-[3-[4-(tert-butylsulfinylmethyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
SMILESCCC(CC)(c1ccc(CS(=O)C(C)(C)C)c(C)c1)c1ccc(OCC2CCC(=O)O2)c(C)c1
InChIInChI=1S/C29H40O4S/c1-8-29(9-2,23-11-10-22(20(3)16-23)19-34(31)28(5,6)7)24-12-14-26(21(4)17-24)32-18-25-13-15-27(30)33-25/h10-12,14,16-17,25H,8-9,13,15,18-19H2,1-7H3
InChIKeySVPWBGSMFWAKHN-UHFFFAOYSA-N
XLogP6.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.70
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[[4-[3-[4-(tert-butylsulfinylmethyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-5-[[4-(3-ethylpentan-3-yl)-2-methylphenoxy]methyl]oxolan-2-one
CID 143106894
5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 73029319
(5S)-5-[[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 58598544
5-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-propylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 73044021
(5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one
CID 91357114
(5S)-5-[[4-[3-[4-[(E)-3-hydroxy-3-propylhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 58598493
5-[[4-[3-[4-[(E,3S)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 11496880
(5R)-5-[[2-methyl-4-[3-[3-methyl-4-[3-(1-trimethylsilyloxypropyl)phenyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one
CID 71119793
4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(5S)-5-[[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 161364585
(5S)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one;(5S)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one
CID 161463210
(5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one;(5R)-5-[[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one
CID 161463209
(5R)-5-[[4-[3-[4-[3-(2,2-dimethyl-1-trimethylsilyloxypropyl)phenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one;(5R)-5-[[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one
CID 158413749

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-[4-(tert-butylsulfinylmethyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
The IUPAC name of 5-[[4-[3-[4-(tert-butylsulfinylmethyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one (CID 76827195) is 5-[[4-[3-[4-(tert-butylsulfinylmethyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one.
What is the SMILES notation for 5-[[4-[3-[4-(tert-butylsulfinylmethyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
The canonical SMILES for 5-[[4-[3-[4-(tert-butylsulfinylmethyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one is CCC(CC)(c1ccc(CS(=O)C(C)(C)C)c(C)c1)c1ccc(OCC2CCC(=O)O2)c(C)c1.
What is the InChIKey of 5-[[4-[3-[4-(tert-butylsulfinylmethyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
The InChIKey is SVPWBGSMFWAKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4S/c1-8-29(9-2,23-11-10-22(20(3)16-23)19-34(31)28(5,6)7)24-12-14-26(21(4)17-24)32-18-25-13-15-27(30)33-25/h10-12,14,16-17,25H,8-9,13,15,18-19H2,1-7H3.
What are the key properties of 5-[[4-[3-[4-(tert-butylsulfinylmethyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
5-[[4-[3-[4-(tert-butylsulfinylmethyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one has a molecular weight of 484.70 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-[4-(tert-butylsulfinylmethyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one is sourced from PubChem (CID 76827195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).