methyl (2R)-2-[(1S)-3-acetyloxy-3-methyl-2-(phenylsulfanylmethyl)cyclopentyl]propanoate

C19H26O4S — CID 11772492

IUPACmethyl (2R)-2-[(1S)-3-acetyloxy-3-methyl-2-(phenylsulfanylmethyl)cyclopentyl]propanoate
SMILESCOC(=O)[C@H](C)[C@@H]1CCC(C)(OC(C)=O)C1CSc1ccccc1
InChIInChI=1S/C19H26O4S/c1-13(18(21)22-4)16-10-11-19(3,23-14(2)20)17(16)12-24-15-8-6-5-7-9-15/h5-9,13,16-17H,10-12H2,1-4H3/t13-,16+,17?,19?/m1/s1
InChIKeyIGQSIENPKUPAJL-IAWZGHHASA-N
MW350.48 g/mol
LogP3.94
Rot. Bonds6

About methyl (2R)-2-[(1S)-3-acetyloxy-3-methyl-2-(phenylsulfanylmethyl)cyclopentyl]propanoate

methyl (2R)-2-[(1S)-3-acetyloxy-3-methyl-2-(phenylsulfanylmethyl)cyclopentyl]propanoate (PubChem CID 11772492) has the molecular formula C19H26O4S and a molecular weight of 350.48 g/mol. Its IUPAC name is methyl (2R)-2-[(1S)-3-acetyloxy-3-methyl-2-(phenylsulfanylmethyl)cyclopentyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1S)-3-acetyloxy-3-methyl-2-(phenylsulfanylmethyl)cyclopentyl]propanoate
PubChem CID11772492
Molecular FormulaC19H26O4S
Molecular Weight350.48 g/mol
Exact Mass350.16
IUPAC Namemethyl (2R)-2-[(1S)-3-acetyloxy-3-methyl-2-(phenylsulfanylmethyl)cyclopentyl]propanoate
SMILESCOC(=O)[C@H](C)[C@@H]1CCC(C)(OC(C)=O)C1CSc1ccccc1
InChIInChI=1S/C19H26O4S/c1-13(18(21)22-4)16-10-11-19(3,23-14(2)20)17(16)12-24-15-8-6-5-7-9-15/h5-9,13,16-17H,10-12H2,1-4H3/t13-,16+,17?,19?/m1/s1
InChIKeyIGQSIENPKUPAJL-IAWZGHHASA-N
XLogP3.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.94
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
Ditert-butyl 3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 130438328
ditert-butyl (1S,2S,3R,5R,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 130438953
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
[3-(1-Methoxy-1-oxopropan-2-yl)-1-methyl-2-(phenylsulfanylmethyl)cyclopentyl] 2,2-dimethylpropanoate
CID 134980472
Dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 135010749
methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-2-methyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate
CID 9978064
methyl 2-[(2S,3S,4R)-2-methyl-2-(4-methylpentyl)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10361432

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1S)-3-acetyloxy-3-methyl-2-(phenylsulfanylmethyl)cyclopentyl]propanoate?
The IUPAC name of methyl (2R)-2-[(1S)-3-acetyloxy-3-methyl-2-(phenylsulfanylmethyl)cyclopentyl]propanoate (CID 11772492) is methyl (2R)-2-[(1S)-3-acetyloxy-3-methyl-2-(phenylsulfanylmethyl)cyclopentyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(1S)-3-acetyloxy-3-methyl-2-(phenylsulfanylmethyl)cyclopentyl]propanoate?
The canonical SMILES for methyl (2R)-2-[(1S)-3-acetyloxy-3-methyl-2-(phenylsulfanylmethyl)cyclopentyl]propanoate is COC(=O)[C@H](C)[C@@H]1CCC(C)(OC(C)=O)C1CSc1ccccc1.
What is the InChIKey of methyl (2R)-2-[(1S)-3-acetyloxy-3-methyl-2-(phenylsulfanylmethyl)cyclopentyl]propanoate?
The InChIKey is IGQSIENPKUPAJL-IAWZGHHASA-N. The full InChI is InChI=1S/C19H26O4S/c1-13(18(21)22-4)16-10-11-19(3,23-14(2)20)17(16)12-24-15-8-6-5-7-9-15/h5-9,13,16-17H,10-12H2,1-4H3/t13-,16+,17?,19?/m1/s1.
What are the key properties of methyl (2R)-2-[(1S)-3-acetyloxy-3-methyl-2-(phenylsulfanylmethyl)cyclopentyl]propanoate?
methyl (2R)-2-[(1S)-3-acetyloxy-3-methyl-2-(phenylsulfanylmethyl)cyclopentyl]propanoate has a molecular weight of 350.48 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1S)-3-acetyloxy-3-methyl-2-(phenylsulfanylmethyl)cyclopentyl]propanoate is sourced from PubChem (CID 11772492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).