methyl 5-oxo-3-phenylmethoxy-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate

C28H34O4S — CID 70586673

IUPACmethyl 5-oxo-3-phenylmethoxy-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate
SMILESCCCCCC=CC(Sc1ccccc1)C1C(OCc2ccccc2)CC(=O)C1C(=O)OC
InChIInChI=1S/C28H34O4S/c1-3-4-5-6-13-18-25(33-22-16-11-8-12-17-22)27-24(19-23(29)26(27)28(30)31-2)32-20-21-14-9-7-10-15-21/h7-18,24-27H,3-6,19-20H2,1-2H3
InChIKeyKLVUCNQMUPWMIY-UHFFFAOYSA-N
MW466.64 g/mol
LogP6.25
Rot. Bonds12

About methyl 5-oxo-3-phenylmethoxy-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate

methyl 5-oxo-3-phenylmethoxy-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate (PubChem CID 70586673) has the molecular formula C28H34O4S and a molecular weight of 466.64 g/mol. Its IUPAC name is methyl 5-oxo-3-phenylmethoxy-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-3-phenylmethoxy-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate
PubChem CID70586673
Molecular FormulaC28H34O4S
Molecular Weight466.64 g/mol
Exact Mass466.22
IUPAC Namemethyl 5-oxo-3-phenylmethoxy-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate
SMILESCCCCCC=CC(Sc1ccccc1)C1C(OCc2ccccc2)CC(=O)C1C(=O)OC
InChIInChI=1S/C28H34O4S/c1-3-4-5-6-13-18-25(33-22-16-11-8-12-17-22)27-24(19-23(29)26(27)28(30)31-2)32-20-21-14-9-7-10-15-21/h7-18,24-27H,3-6,19-20H2,1-2H3
InChIKeyKLVUCNQMUPWMIY-UHFFFAOYSA-N
XLogP6.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.64
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl 7-[(1R,2R,3R)-2-[2-(1,1-difluoropentylsulfanyl)ethyl]-5-oxo-3-phenylmethoxycyclopentyl]heptanoate
CID 146220723
CID 134951275
CID 134951275
methyl 2-[(2R,3R,4S)-3-methyl-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]acetate
CID 21602232
dimethyl 2-[[(2R,4R,6R)-4-phenyl-6-thiophen-2-yloxan-2-yl]methyl]butanedioate
CID 102135824
5-Oxo-3-phenylmethoxy-2-(phenylsulfanylmethyl)cyclopentane-1-carboxylic acid
CID 20324156
methyl 3-(1-ethoxyethoxy)-5-oxo-2-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 20330574
methyl 5-oxo-3-phenylmethoxy-2-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 20330575
2-methylidene-4-phenylmethoxy-3-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentan-1-one
CID 20330577
2-(hydroxymethyl)-4-phenylmethoxy-3-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentan-1-one
CID 20330585
[(4aR,5S)-7a-benzylsulfanyl-7-oxo-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-5-yl] benzoate
CID 22824115
Methyl 3-(1-ethoxyethoxy)-5-oxo-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate
CID 54217246
(5-Oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylsulfanylpentanoate
CID 58602306

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-3-phenylmethoxy-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 5-oxo-3-phenylmethoxy-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate (CID 70586673) is methyl 5-oxo-3-phenylmethoxy-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 5-oxo-3-phenylmethoxy-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 5-oxo-3-phenylmethoxy-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate is CCCCCC=CC(Sc1ccccc1)C1C(OCc2ccccc2)CC(=O)C1C(=O)OC.
What is the InChIKey of methyl 5-oxo-3-phenylmethoxy-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate?
The InChIKey is KLVUCNQMUPWMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O4S/c1-3-4-5-6-13-18-25(33-22-16-11-8-12-17-22)27-24(19-23(29)26(27)28(30)31-2)32-20-21-14-9-7-10-15-21/h7-18,24-27H,3-6,19-20H2,1-2H3.
What are the key properties of methyl 5-oxo-3-phenylmethoxy-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate?
methyl 5-oxo-3-phenylmethoxy-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate has a molecular weight of 466.64 g/mol, XLogP of 6.25, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-3-phenylmethoxy-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 70586673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).