2-[(4Z)-3-benzyl-3-hydroxy-4-(10-methoxydecylidene)-5-oxocyclopenten-1-yl]sulfanylethyl acetate

C27H38O5S — CID 19897142

IUPAC2-[(4Z)-3-benzyl-3-hydroxy-4-(10-methoxydecylidene)-5-oxocyclopenten-1-yl]sulfanylethyl acetate
SMILESCOCCCCCCCCC/C=C1\C(=O)C(SCCOC(C)=O)=CC1(O)Cc1ccccc1
InChIInChI=1S/C27H38O5S/c1-22(28)32-18-19-33-25-21-27(30,20-23-14-10-9-11-15-23)24(26(25)29)16-12-7-5-3-4-6-8-13-17-31-2/h9-11,14-16,21,30H,3-8,12-13,17-20H2,1-2H3/b24-16+
InChIKeyXUPPFMGNQJNEIQ-LFVJCYFKSA-N
MW474.66 g/mol
LogP5.42
Rot. Bonds16

About 2-[(4Z)-3-benzyl-3-hydroxy-4-(10-methoxydecylidene)-5-oxocyclopenten-1-yl]sulfanylethyl acetate

2-[(4Z)-3-benzyl-3-hydroxy-4-(10-methoxydecylidene)-5-oxocyclopenten-1-yl]sulfanylethyl acetate (PubChem CID 19897142) has the molecular formula C27H38O5S and a molecular weight of 474.66 g/mol. Its IUPAC name is 2-[(4Z)-3-benzyl-3-hydroxy-4-(10-methoxydecylidene)-5-oxocyclopenten-1-yl]sulfanylethyl acetate.

Molecular Properties

Compound Name2-[(4Z)-3-benzyl-3-hydroxy-4-(10-methoxydecylidene)-5-oxocyclopenten-1-yl]sulfanylethyl acetate
PubChem CID19897142
Molecular FormulaC27H38O5S
Molecular Weight474.66 g/mol
Exact Mass474.24
IUPAC Name2-[(4Z)-3-benzyl-3-hydroxy-4-(10-methoxydecylidene)-5-oxocyclopenten-1-yl]sulfanylethyl acetate
SMILESCOCCCCCCCCC/C=C1\C(=O)C(SCCOC(C)=O)=CC1(O)Cc1ccccc1
InChIInChI=1S/C27H38O5S/c1-22(28)32-18-19-33-25-21-27(30,20-23-14-10-9-11-15-23)24(26(25)29)16-12-7-5-3-4-6-8-13-17-31-2/h9-11,14-16,21,30H,3-8,12-13,17-20H2,1-2H3/b24-16+
InChIKeyXUPPFMGNQJNEIQ-LFVJCYFKSA-N
XLogP5.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-3-benzyl-3-hydroxy-4-(10-methoxydecylidene)-5-oxocyclopenten-1-yl]sulfanylethyl acetate?
The IUPAC name of 2-[(4Z)-3-benzyl-3-hydroxy-4-(10-methoxydecylidene)-5-oxocyclopenten-1-yl]sulfanylethyl acetate (CID 19897142) is 2-[(4Z)-3-benzyl-3-hydroxy-4-(10-methoxydecylidene)-5-oxocyclopenten-1-yl]sulfanylethyl acetate.
What is the SMILES notation for 2-[(4Z)-3-benzyl-3-hydroxy-4-(10-methoxydecylidene)-5-oxocyclopenten-1-yl]sulfanylethyl acetate?
The canonical SMILES for 2-[(4Z)-3-benzyl-3-hydroxy-4-(10-methoxydecylidene)-5-oxocyclopenten-1-yl]sulfanylethyl acetate is COCCCCCCCCC/C=C1\C(=O)C(SCCOC(C)=O)=CC1(O)Cc1ccccc1.
What is the InChIKey of 2-[(4Z)-3-benzyl-3-hydroxy-4-(10-methoxydecylidene)-5-oxocyclopenten-1-yl]sulfanylethyl acetate?
The InChIKey is XUPPFMGNQJNEIQ-LFVJCYFKSA-N. The full InChI is InChI=1S/C27H38O5S/c1-22(28)32-18-19-33-25-21-27(30,20-23-14-10-9-11-15-23)24(26(25)29)16-12-7-5-3-4-6-8-13-17-31-2/h9-11,14-16,21,30H,3-8,12-13,17-20H2,1-2H3/b24-16+.
What are the key properties of 2-[(4Z)-3-benzyl-3-hydroxy-4-(10-methoxydecylidene)-5-oxocyclopenten-1-yl]sulfanylethyl acetate?
2-[(4Z)-3-benzyl-3-hydroxy-4-(10-methoxydecylidene)-5-oxocyclopenten-1-yl]sulfanylethyl acetate has a molecular weight of 474.66 g/mol, XLogP of 5.42, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-3-benzyl-3-hydroxy-4-(10-methoxydecylidene)-5-oxocyclopenten-1-yl]sulfanylethyl acetate is sourced from PubChem (CID 19897142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).