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

C25H40O4S — CID 71073553

IUPACpropan-2-yl 7-[(1S,3R)-3-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
SMILESCC(C)OC(=O)CCCCCC[C@H]1CC[C@@H](O)C1CCC(O)CSc1ccccc1
InChIInChI=1S/C25H40O4S/c1-19(2)29-25(28)13-9-4-3-6-10-20-14-17-24(27)23(20)16-15-21(26)18-30-22-11-7-5-8-12-22/h5,7-8,11-12,19-21,23-24,26-27H,3-4,6,9-10,13-18H2,1-2H3/t20-,21?,23?,24+/m0/s1
InChIKeyAEXNMGKSELCRTA-QGQLOYOPSA-N
MW436.66 g/mol
LogP5.60
Rot. Bonds14

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

propan-2-yl 7-[(1S,3R)-3-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate (PubChem CID 71073553) has the molecular formula C25H40O4S and a molecular weight of 436.66 g/mol. Its IUPAC name is propan-2-yl 7-[(1S,3R)-3-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(1S,3R)-3-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
PubChem CID71073553
Molecular FormulaC25H40O4S
Molecular Weight436.66 g/mol
Exact Mass436.26
IUPAC Namepropan-2-yl 7-[(1S,3R)-3-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
SMILESCC(C)OC(=O)CCCCCC[C@H]1CC[C@@H](O)C1CCC(O)CSc1ccccc1
InChIInChI=1S/C25H40O4S/c1-19(2)29-25(28)13-9-4-3-6-10-20-14-17-24(27)23(20)16-15-21(26)18-30-22-11-7-5-8-12-22/h5,7-8,11-12,19-21,23-24,26-27H,3-4,6,9-10,13-18H2,1-2H3/t20-,21?,23?,24+/m0/s1
InChIKeyAEXNMGKSELCRTA-QGQLOYOPSA-N
XLogP5.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.66
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 7-[(1R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
CID 71057180
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
propan-2-yl 7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]heptanoate
CID 118530939
6-hydroxy-2-methyl-7-phenylsulfanylheptan-3-one
CID 10682258
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
4-O-(1,3-dihydroxypropan-2-yl) 1-O-[(3R)-1-[(1R,2R,3S)-3-hydroxy-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-5-phenylpentan-3-yl] butanedioate
CID 70913363
propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate
CID 67359668

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(1S,3R)-3-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate?
The IUPAC name of propan-2-yl 7-[(1S,3R)-3-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate (CID 71073553) is propan-2-yl 7-[(1S,3R)-3-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate.
What is the SMILES notation for propan-2-yl 7-[(1S,3R)-3-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate?
The canonical SMILES for propan-2-yl 7-[(1S,3R)-3-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate is CC(C)OC(=O)CCCCCC[C@H]1CC[C@@H](O)C1CCC(O)CSc1ccccc1.
What is the InChIKey of propan-2-yl 7-[(1S,3R)-3-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate?
The InChIKey is AEXNMGKSELCRTA-QGQLOYOPSA-N. The full InChI is InChI=1S/C25H40O4S/c1-19(2)29-25(28)13-9-4-3-6-10-20-14-17-24(27)23(20)16-15-21(26)18-30-22-11-7-5-8-12-22/h5,7-8,11-12,19-21,23-24,26-27H,3-4,6,9-10,13-18H2,1-2H3/t20-,21?,23?,24+/m0/s1.
What are the key properties of propan-2-yl 7-[(1S,3R)-3-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate?
propan-2-yl 7-[(1S,3R)-3-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate has a molecular weight of 436.66 g/mol, XLogP of 5.60, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(1S,3R)-3-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate is sourced from PubChem (CID 71073553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).