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

C27H40O6S — CID 19897194

IUPAC2-[3-benzyl-3-hydroxy-4-(1-hydroxy-10-methoxydecyl)-5-oxocyclopenten-1-yl]sulfanylethyl acetate
SMILESCOCCCCCCCCCC(O)C1C(=O)C(SCCOC(C)=O)=CC1(O)Cc1ccccc1
InChIInChI=1S/C27H40O6S/c1-21(28)33-17-18-34-24-20-27(31,19-22-13-9-8-10-14-22)25(26(24)30)23(29)15-11-6-4-3-5-7-12-16-32-2/h8-10,13-14,20,23,25,29,31H,3-7,11-12,15-19H2,1-2H3
InChIKeyWEXFFOXCVYBGPB-UHFFFAOYSA-N
MW492.68 g/mol
LogP4.47
Rot. Bonds17

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

2-[3-benzyl-3-hydroxy-4-(1-hydroxy-10-methoxydecyl)-5-oxocyclopenten-1-yl]sulfanylethyl acetate (PubChem CID 19897194) has the molecular formula C27H40O6S and a molecular weight of 492.68 g/mol. Its IUPAC name is 2-[3-benzyl-3-hydroxy-4-(1-hydroxy-10-methoxydecyl)-5-oxocyclopenten-1-yl]sulfanylethyl acetate.

Molecular Properties

Compound Name2-[3-benzyl-3-hydroxy-4-(1-hydroxy-10-methoxydecyl)-5-oxocyclopenten-1-yl]sulfanylethyl acetate
PubChem CID19897194
Molecular FormulaC27H40O6S
Molecular Weight492.68 g/mol
Exact Mass492.25
IUPAC Name2-[3-benzyl-3-hydroxy-4-(1-hydroxy-10-methoxydecyl)-5-oxocyclopenten-1-yl]sulfanylethyl acetate
SMILESCOCCCCCCCCCC(O)C1C(=O)C(SCCOC(C)=O)=CC1(O)Cc1ccccc1
InChIInChI=1S/C27H40O6S/c1-21(28)33-17-18-34-24-20-27(31,19-22-13-9-8-10-14-22)25(26(24)30)23(29)15-11-6-4-3-5-7-12-16-32-2/h8-10,13-14,20,23,25,29,31H,3-7,11-12,15-19H2,1-2H3
InChIKeyWEXFFOXCVYBGPB-UHFFFAOYSA-N
XLogP4.47
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.68
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-3-hydroxy-4-(1-hydroxy-10-methoxydecyl)-5-oxocyclopenten-1-yl]sulfanylethyl acetate?
The IUPAC name of 2-[3-benzyl-3-hydroxy-4-(1-hydroxy-10-methoxydecyl)-5-oxocyclopenten-1-yl]sulfanylethyl acetate (CID 19897194) is 2-[3-benzyl-3-hydroxy-4-(1-hydroxy-10-methoxydecyl)-5-oxocyclopenten-1-yl]sulfanylethyl acetate.
What is the SMILES notation for 2-[3-benzyl-3-hydroxy-4-(1-hydroxy-10-methoxydecyl)-5-oxocyclopenten-1-yl]sulfanylethyl acetate?
The canonical SMILES for 2-[3-benzyl-3-hydroxy-4-(1-hydroxy-10-methoxydecyl)-5-oxocyclopenten-1-yl]sulfanylethyl acetate is COCCCCCCCCCC(O)C1C(=O)C(SCCOC(C)=O)=CC1(O)Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-3-hydroxy-4-(1-hydroxy-10-methoxydecyl)-5-oxocyclopenten-1-yl]sulfanylethyl acetate?
The InChIKey is WEXFFOXCVYBGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O6S/c1-21(28)33-17-18-34-24-20-27(31,19-22-13-9-8-10-14-22)25(26(24)30)23(29)15-11-6-4-3-5-7-12-16-32-2/h8-10,13-14,20,23,25,29,31H,3-7,11-12,15-19H2,1-2H3.
What are the key properties of 2-[3-benzyl-3-hydroxy-4-(1-hydroxy-10-methoxydecyl)-5-oxocyclopenten-1-yl]sulfanylethyl acetate?
2-[3-benzyl-3-hydroxy-4-(1-hydroxy-10-methoxydecyl)-5-oxocyclopenten-1-yl]sulfanylethyl acetate has a molecular weight of 492.68 g/mol, XLogP of 4.47, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-3-hydroxy-4-(1-hydroxy-10-methoxydecyl)-5-oxocyclopenten-1-yl]sulfanylethyl acetate is sourced from PubChem (CID 19897194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).