methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-[(E)-2-pentylsulfanylethenyl]cyclopentyl]heptanoate

C20H34O4S — CID 10451829

IUPACmethyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-[(E)-2-pentylsulfanylethenyl]cyclopentyl]heptanoate
SMILESCCCCCS/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C20H34O4S/c1-3-4-9-13-25-14-12-17-16(18(21)15-19(17)22)10-7-5-6-8-11-20(23)24-2/h12,14,16-17,19,22H,3-11,13,15H2,1-2H3/b14-12+/t16-,17-,19-/m1/s1
InChIKeyLLDBNLPONUZRKI-WOXJAZAKSA-N
MW370.56 g/mol
LogP4.50
Rot. Bonds13

About methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-[(E)-2-pentylsulfanylethenyl]cyclopentyl]heptanoate

methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-[(E)-2-pentylsulfanylethenyl]cyclopentyl]heptanoate (PubChem CID 10451829) has the molecular formula C20H34O4S and a molecular weight of 370.56 g/mol. Its IUPAC name is methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-[(E)-2-pentylsulfanylethenyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-[(E)-2-pentylsulfanylethenyl]cyclopentyl]heptanoate
PubChem CID10451829
Molecular FormulaC20H34O4S
Molecular Weight370.56 g/mol
Exact Mass370.22
IUPAC Namemethyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-[(E)-2-pentylsulfanylethenyl]cyclopentyl]heptanoate
SMILESCCCCCS/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C20H34O4S/c1-3-4-9-13-25-14-12-17-16(18(21)15-19(17)22)10-7-5-6-8-11-20(23)24-2/h12,14,16-17,19,22H,3-11,13,15H2,1-2H3/b14-12+/t16-,17-,19-/m1/s1
InChIKeyLLDBNLPONUZRKI-WOXJAZAKSA-N
XLogP4.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-[(E)-2-pentylsulfanylethenyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-[(E)-2-pentylsulfanylethenyl]cyclopentyl]heptanoate (CID 10451829) is methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-[(E)-2-pentylsulfanylethenyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-[(E)-2-pentylsulfanylethenyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-[(E)-2-pentylsulfanylethenyl]cyclopentyl]heptanoate is CCCCCS/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-[(E)-2-pentylsulfanylethenyl]cyclopentyl]heptanoate?
The InChIKey is LLDBNLPONUZRKI-WOXJAZAKSA-N. The full InChI is InChI=1S/C20H34O4S/c1-3-4-9-13-25-14-12-17-16(18(21)15-19(17)22)10-7-5-6-8-11-20(23)24-2/h12,14,16-17,19,22H,3-11,13,15H2,1-2H3/b14-12+/t16-,17-,19-/m1/s1.
What are the key properties of methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-[(E)-2-pentylsulfanylethenyl]cyclopentyl]heptanoate?
methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-[(E)-2-pentylsulfanylethenyl]cyclopentyl]heptanoate has a molecular weight of 370.56 g/mol, XLogP of 4.50, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-[(E)-2-pentylsulfanylethenyl]cyclopentyl]heptanoate is sourced from PubChem (CID 10451829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).