7-[(1S,2R)-3,5-dihydroxy-2-(2-hydroxypropylsulfanyl)cyclopentyl]-2-(4-methylphenyl)heptanoic acid

C22H34O5S — CID 54118558

IUPAC7-[(1S,2R)-3,5-dihydroxy-2-(2-hydroxypropylsulfanyl)cyclopentyl]-2-(4-methylphenyl)heptanoic acid
SMILESCc1ccc(C(CCCCC[C@H]2C(O)CC(O)[C@@H]2SCC(C)O)C(=O)O)cc1
InChIInChI=1S/C22H34O5S/c1-14-8-10-16(11-9-14)17(22(26)27)6-4-3-5-7-18-19(24)12-20(25)21(18)28-13-15(2)23/h8-11,15,17-21,23-25H,3-7,12-13H2,1-2H3,(H,26,27)/t15?,17?,18-,19?,20?,21+/m0/s1
InChIKeyNMARSRDOMKZXHL-RUFQXSLQSA-N
MW410.58 g/mol
LogP3.34
Rot. Bonds11

About 7-[(1S,2R)-3,5-dihydroxy-2-(2-hydroxypropylsulfanyl)cyclopentyl]-2-(4-methylphenyl)heptanoic acid

7-[(1S,2R)-3,5-dihydroxy-2-(2-hydroxypropylsulfanyl)cyclopentyl]-2-(4-methylphenyl)heptanoic acid (PubChem CID 54118558) has the molecular formula C22H34O5S and a molecular weight of 410.58 g/mol. Its IUPAC name is 7-[(1S,2R)-3,5-dihydroxy-2-(2-hydroxypropylsulfanyl)cyclopentyl]-2-(4-methylphenyl)heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2R)-3,5-dihydroxy-2-(2-hydroxypropylsulfanyl)cyclopentyl]-2-(4-methylphenyl)heptanoic acid
PubChem CID54118558
Molecular FormulaC22H34O5S
Molecular Weight410.58 g/mol
Exact Mass410.21
IUPAC Name7-[(1S,2R)-3,5-dihydroxy-2-(2-hydroxypropylsulfanyl)cyclopentyl]-2-(4-methylphenyl)heptanoic acid
SMILESCc1ccc(C(CCCCC[C@H]2C(O)CC(O)[C@@H]2SCC(C)O)C(=O)O)cc1
InChIInChI=1S/C22H34O5S/c1-14-8-10-16(11-9-14)17(22(26)27)6-4-3-5-7-18-19(24)12-20(25)21(18)28-13-15(2)23/h8-11,15,17-21,23-25H,3-7,12-13H2,1-2H3,(H,26,27)/t15?,17?,18-,19?,20?,21+/m0/s1
InChIKeyNMARSRDOMKZXHL-RUFQXSLQSA-N
XLogP3.34
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]heptanoic acid
CID 54104513
methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-(4-methylphenyl)heptanoate
CID 54458275
7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-(6-methylnaphthalen-2-yl)propyl]cyclopentyl]heptanoic acid
CID 70853038
methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxypropylsulfanyl)-5-oxocyclopentyl]-2-naphthalen-2-ylheptanoate
CID 54202271
7-[(1S,2S)-2-octylcyclopentyl]-2-phenylheptanoic acid
CID 22788984
7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid
CID 163637738
6-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hexanoic acid
CID 57072215
2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid
CID 79435988
methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxybutyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)heptanoate
CID 146794550
7-methyl-2-phenyloctanoic acid
CID 83162771
(2R)-2-(4-methylphenyl)-4-phenylbutanoic acid
CID 94724465
2-(4-formylphenyl)octanoic acid
CID 141188733

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R)-3,5-dihydroxy-2-(2-hydroxypropylsulfanyl)cyclopentyl]-2-(4-methylphenyl)heptanoic acid?
The IUPAC name of 7-[(1S,2R)-3,5-dihydroxy-2-(2-hydroxypropylsulfanyl)cyclopentyl]-2-(4-methylphenyl)heptanoic acid (CID 54118558) is 7-[(1S,2R)-3,5-dihydroxy-2-(2-hydroxypropylsulfanyl)cyclopentyl]-2-(4-methylphenyl)heptanoic acid.
What is the SMILES notation for 7-[(1S,2R)-3,5-dihydroxy-2-(2-hydroxypropylsulfanyl)cyclopentyl]-2-(4-methylphenyl)heptanoic acid?
The canonical SMILES for 7-[(1S,2R)-3,5-dihydroxy-2-(2-hydroxypropylsulfanyl)cyclopentyl]-2-(4-methylphenyl)heptanoic acid is Cc1ccc(C(CCCCC[C@H]2C(O)CC(O)[C@@H]2SCC(C)O)C(=O)O)cc1.
What is the InChIKey of 7-[(1S,2R)-3,5-dihydroxy-2-(2-hydroxypropylsulfanyl)cyclopentyl]-2-(4-methylphenyl)heptanoic acid?
The InChIKey is NMARSRDOMKZXHL-RUFQXSLQSA-N. The full InChI is InChI=1S/C22H34O5S/c1-14-8-10-16(11-9-14)17(22(26)27)6-4-3-5-7-18-19(24)12-20(25)21(18)28-13-15(2)23/h8-11,15,17-21,23-25H,3-7,12-13H2,1-2H3,(H,26,27)/t15?,17?,18-,19?,20?,21+/m0/s1.
What are the key properties of 7-[(1S,2R)-3,5-dihydroxy-2-(2-hydroxypropylsulfanyl)cyclopentyl]-2-(4-methylphenyl)heptanoic acid?
7-[(1S,2R)-3,5-dihydroxy-2-(2-hydroxypropylsulfanyl)cyclopentyl]-2-(4-methylphenyl)heptanoic acid has a molecular weight of 410.58 g/mol, XLogP of 3.34, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R)-3,5-dihydroxy-2-(2-hydroxypropylsulfanyl)cyclopentyl]-2-(4-methylphenyl)heptanoic acid is sourced from PubChem (CID 54118558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).