propan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate

C25H40O5S — CID 71057180

IUPACpropan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
SMILESCC(C)OC(=O)CCCCCC[C@@H]1C(CCC(O)CSc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C25H40O5S/c1-18(2)30-25(29)13-9-4-3-8-12-21-22(24(28)16-23(21)27)15-14-19(26)17-31-20-10-6-5-7-11-20/h5-7,10-11,18-19,21-24,26-28H,3-4,8-9,12-17H2,1-2H3/t19?,21-,22?,23+,24-/m1/s1
InChIKeyKYMLOUKUUHQTFV-UEERZSOZSA-N
MW452.66 g/mol
LogP4.57
Rot. Bonds14

About propan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate

propan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate (PubChem CID 71057180) has the molecular formula C25H40O5S and a molecular weight of 452.66 g/mol. Its IUPAC name is propan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
PubChem CID71057180
Molecular FormulaC25H40O5S
Molecular Weight452.66 g/mol
Exact Mass452.26
IUPAC Namepropan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
SMILESCC(C)OC(=O)CCCCCC[C@@H]1C(CCC(O)CSc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C25H40O5S/c1-18(2)30-25(29)13-9-4-3-8-12-21-22(24(28)16-23(21)27)15-14-19(26)17-31-20-10-6-5-7-11-20/h5-7,10-11,18-19,21-24,26-28H,3-4,8-9,12-17H2,1-2H3/t19?,21-,22?,23+,24-/m1/s1
InChIKeyKYMLOUKUUHQTFV-UEERZSOZSA-N
XLogP4.57
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.66
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 7-[(1S,3R)-3-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
CID 71073553
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]-N-methylsulfonylheptanamide
CID 10672620
propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-4-ynyl)cyclopentyl]heptanoate
CID 121289653
7-[(1R,3R,5S)-2-[4-(3-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 71057191
methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-thiophen-2-ylsulfanylbutyl)cyclopentyl]heptanoate
CID 10646311
7-[(2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 59294019
propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 90821985
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 59962083
7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-(3-methylphenyl)sulfanylbutyl]-3-nitrosocyclopentyl]heptanoic acid
CID 91468100
propan-2-yl 7-[(3R,5S)-2-[3-(3-fluoro-4-pyridinyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 126625970
propan-2-yl 7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]heptanoate
CID 118530939
7-[(1R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]cyclopentyl]heptanoic acid
CID 70853247

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate?
The IUPAC name of propan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate (CID 71057180) is propan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate.
What is the SMILES notation for propan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate?
The canonical SMILES for propan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate is CC(C)OC(=O)CCCCCC[C@@H]1C(CCC(O)CSc2ccccc2)[C@H](O)C[C@@H]1O.
What is the InChIKey of propan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate?
The InChIKey is KYMLOUKUUHQTFV-UEERZSOZSA-N. The full InChI is InChI=1S/C25H40O5S/c1-18(2)30-25(29)13-9-4-3-8-12-21-22(24(28)16-23(21)27)15-14-19(26)17-31-20-10-6-5-7-11-20/h5-7,10-11,18-19,21-24,26-28H,3-4,8-9,12-17H2,1-2H3/t19?,21-,22?,23+,24-/m1/s1.
What are the key properties of propan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate?
propan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate has a molecular weight of 452.66 g/mol, XLogP of 4.57, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate is sourced from PubChem (CID 71057180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).