[(3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate

C25H42O7S — CID 22883797

IUPAC[(3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate
SMILESCCCC[C@@H](C)C[C@H](O)/C=C/[C@@H]1C(SCCCOCC(=O)OC)=C(OC(=O)CCC)C[C@H]1O
InChIInChI=1S/C25H42O7S/c1-5-7-10-18(3)15-19(26)11-12-20-21(27)16-22(32-23(28)9-6-2)25(20)33-14-8-13-31-17-24(29)30-4/h11-12,18-21,26-27H,5-10,13-17H2,1-4H3/b12-11+/t18-,19-,20+,21-/m1/s1
InChIKeyHQQYFTRBMKPSFU-FOJNIUGISA-N
MW486.67 g/mol
LogP4.37
Rot. Bonds17

About [(3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate

[(3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate (PubChem CID 22883797) has the molecular formula C25H42O7S and a molecular weight of 486.67 g/mol. Its IUPAC name is [(3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate.

Molecular Properties

Compound Name[(3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate
PubChem CID22883797
Molecular FormulaC25H42O7S
Molecular Weight486.67 g/mol
Exact Mass486.27
IUPAC Name[(3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate
SMILESCCCC[C@@H](C)C[C@H](O)/C=C/[C@@H]1C(SCCCOCC(=O)OC)=C(OC(=O)CCC)C[C@H]1O
InChIInChI=1S/C25H42O7S/c1-5-7-10-18(3)15-19(26)11-12-20-21(27)16-22(32-23(28)9-6-2)25(20)33-14-8-13-31-17-24(29)30-4/h11-12,18-21,26-27H,5-10,13-17H2,1-4H3/b12-11+/t18-,19-,20+,21-/m1/s1
InChIKeyHQQYFTRBMKPSFU-FOJNIUGISA-N
XLogP4.37
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.67
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate?
The IUPAC name of [(3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate (CID 22883797) is [(3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate.
What is the SMILES notation for [(3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate?
The canonical SMILES for [(3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate is CCCC[C@@H](C)C[C@H](O)/C=C/[C@@H]1C(SCCCOCC(=O)OC)=C(OC(=O)CCC)C[C@H]1O.
What is the InChIKey of [(3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate?
The InChIKey is HQQYFTRBMKPSFU-FOJNIUGISA-N. The full InChI is InChI=1S/C25H42O7S/c1-5-7-10-18(3)15-19(26)11-12-20-21(27)16-22(32-23(28)9-6-2)25(20)33-14-8-13-31-17-24(29)30-4/h11-12,18-21,26-27H,5-10,13-17H2,1-4H3/b12-11+/t18-,19-,20+,21-/m1/s1.
What are the key properties of [(3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate?
[(3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate has a molecular weight of 486.67 g/mol, XLogP of 4.37, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-[3-(2-methoxy-2-oxoethoxy)propylsulfanyl]cyclopenten-1-yl] butanoate is sourced from PubChem (CID 22883797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).