[3-(1-methoxy-1-oxopropan-2-yl)-1-methyl-2-(phenylsulfanylmethyl)cyclopentyl] 2,2-dimethylpropanoate

C22H32O4S — CID 134980472

IUPAC[3-(1-methoxy-1-oxopropan-2-yl)-1-methyl-2-(phenylsulfanylmethyl)cyclopentyl] 2,2-dimethylpropanoate
SMILESCOC(=O)C(C)C1CCC(C)(OC(=O)C(C)(C)C)C1CSc1ccccc1
InChIInChI=1S/C22H32O4S/c1-15(19(23)25-6)17-12-13-22(5,26-20(24)21(2,3)4)18(17)14-27-16-10-8-7-9-11-16/h7-11,15,17-18H,12-14H2,1-6H3
InChIKeyFBMPZXCTAVABKO-UHFFFAOYSA-N
MW392.56 g/mol
LogP4.96
Rot. Bonds6

About [3-(1-methoxy-1-oxopropan-2-yl)-1-methyl-2-(phenylsulfanylmethyl)cyclopentyl] 2,2-dimethylpropanoate

[3-(1-methoxy-1-oxopropan-2-yl)-1-methyl-2-(phenylsulfanylmethyl)cyclopentyl] 2,2-dimethylpropanoate (PubChem CID 134980472) has the molecular formula C22H32O4S and a molecular weight of 392.56 g/mol. Its IUPAC name is [3-(1-methoxy-1-oxopropan-2-yl)-1-methyl-2-(phenylsulfanylmethyl)cyclopentyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(1-methoxy-1-oxopropan-2-yl)-1-methyl-2-(phenylsulfanylmethyl)cyclopentyl] 2,2-dimethylpropanoate
PubChem CID134980472
Molecular FormulaC22H32O4S
Molecular Weight392.56 g/mol
Exact Mass392.20
IUPAC Name[3-(1-methoxy-1-oxopropan-2-yl)-1-methyl-2-(phenylsulfanylmethyl)cyclopentyl] 2,2-dimethylpropanoate
SMILESCOC(=O)C(C)C1CCC(C)(OC(=O)C(C)(C)C)C1CSc1ccccc1
InChIInChI=1S/C22H32O4S/c1-15(19(23)25-6)17-12-13-22(5,26-20(24)21(2,3)4)18(17)14-27-16-10-8-7-9-11-16/h7-11,15,17-18H,12-14H2,1-6H3
InChIKeyFBMPZXCTAVABKO-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.56
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(1S,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxy-5-methylcyclopentyl]heptanoic acid
CID 89925201
methyl 7-[(3R)-2-[3-butoxy-4-(2-fluorophenyl)sulfanylbutyl]-3-hydroxycyclopentyl]heptanoate
CID 141945656
methyl 7-[(3R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxycyclopentyl]heptanoate
CID 141945657
7-[(3R)-2-[4-(2-fluorophenyl)sulfanyl-3-methoxybutyl]-3-hydroxycyclopentyl]heptanoic acid
CID 141945661
methyl 7-[(2R,3R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxycyclopentyl]heptanoate
CID 141945835
[(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-17-oxo-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate
CID 45029453
methyl (2R)-2-[(1S)-3-acetyloxy-3-methyl-2-(phenylsulfanylmethyl)cyclopentyl]propanoate
CID 11772492
Dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 135010749
cis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate
CID 135010750
[(2S,4S)-4-hydroxypentan-2-yl] 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 24860277
methyl 2-[(2S,3S,4R)-2-methyl-2-(4-methylpentyl)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10361432
(3S,3aS,5R,6aS)-3-(2,2-dimethylpropyl)-5-(phenylsulfanylmethyl)-6a-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 15258087

Frequently Asked Questions

What is the IUPAC name of [3-(1-methoxy-1-oxopropan-2-yl)-1-methyl-2-(phenylsulfanylmethyl)cyclopentyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(1-methoxy-1-oxopropan-2-yl)-1-methyl-2-(phenylsulfanylmethyl)cyclopentyl] 2,2-dimethylpropanoate (CID 134980472) is [3-(1-methoxy-1-oxopropan-2-yl)-1-methyl-2-(phenylsulfanylmethyl)cyclopentyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(1-methoxy-1-oxopropan-2-yl)-1-methyl-2-(phenylsulfanylmethyl)cyclopentyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(1-methoxy-1-oxopropan-2-yl)-1-methyl-2-(phenylsulfanylmethyl)cyclopentyl] 2,2-dimethylpropanoate is COC(=O)C(C)C1CCC(C)(OC(=O)C(C)(C)C)C1CSc1ccccc1.
What is the InChIKey of [3-(1-methoxy-1-oxopropan-2-yl)-1-methyl-2-(phenylsulfanylmethyl)cyclopentyl] 2,2-dimethylpropanoate?
The InChIKey is FBMPZXCTAVABKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4S/c1-15(19(23)25-6)17-12-13-22(5,26-20(24)21(2,3)4)18(17)14-27-16-10-8-7-9-11-16/h7-11,15,17-18H,12-14H2,1-6H3.
What are the key properties of [3-(1-methoxy-1-oxopropan-2-yl)-1-methyl-2-(phenylsulfanylmethyl)cyclopentyl] 2,2-dimethylpropanoate?
[3-(1-methoxy-1-oxopropan-2-yl)-1-methyl-2-(phenylsulfanylmethyl)cyclopentyl] 2,2-dimethylpropanoate has a molecular weight of 392.56 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methoxy-1-oxopropan-2-yl)-1-methyl-2-(phenylsulfanylmethyl)cyclopentyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134980472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).