6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-methylbenzoyl)oxycyclopenten-1-yl]sulfanylhexanoic acid

C27H38O6S — CID 22883762

IUPAC6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-methylbenzoyl)oxycyclopenten-1-yl]sulfanylhexanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1C(SCCCCCC(=O)O)=C(OC(=O)c2ccc(C)cc2)C[C@H]1O
InChIInChI=1S/C27H38O6S/c1-3-4-6-9-21(28)15-16-22-23(29)18-24(26(22)34-17-8-5-7-10-25(30)31)33-27(32)20-13-11-19(2)12-14-20/h11-16,21-23,28-29H,3-10,17-18H2,1-2H3,(H,30,31)/b16-15+/t21-,22-,23+/m0/s1
InChIKeyFRJDLXSJCYCCDK-JEEUUIAFSA-N
MW490.66 g/mol
LogP5.62
Rot. Bonds15

About 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-methylbenzoyl)oxycyclopenten-1-yl]sulfanylhexanoic acid

6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-methylbenzoyl)oxycyclopenten-1-yl]sulfanylhexanoic acid (PubChem CID 22883762) has the molecular formula C27H38O6S and a molecular weight of 490.66 g/mol. Its IUPAC name is 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-methylbenzoyl)oxycyclopenten-1-yl]sulfanylhexanoic acid.

Molecular Properties

Compound Name6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-methylbenzoyl)oxycyclopenten-1-yl]sulfanylhexanoic acid
PubChem CID22883762
Molecular FormulaC27H38O6S
Molecular Weight490.66 g/mol
Exact Mass490.24
IUPAC Name6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-methylbenzoyl)oxycyclopenten-1-yl]sulfanylhexanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1C(SCCCCCC(=O)O)=C(OC(=O)c2ccc(C)cc2)C[C@H]1O
InChIInChI=1S/C27H38O6S/c1-3-4-6-9-21(28)15-16-22-23(29)18-24(26(22)34-17-8-5-7-10-25(30)31)33-27(32)20-13-11-19(2)12-14-20/h11-16,21-23,28-29H,3-10,17-18H2,1-2H3,(H,30,31)/b16-15+/t21-,22-,23+/m0/s1
InChIKeyFRJDLXSJCYCCDK-JEEUUIAFSA-N
XLogP5.62
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.66
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-propanoyloxycyclopenten-1-yl]sulfanylhexanoic acid
CID 22883761
6-[(4R,5S)-2-but-2-enoyloxy-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid
CID 56981433
6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(3S)-3-hydroxy-7-phenylhept-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid
CID 22883752
6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid
CID 18395431
6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid
CID 22883748
methyl 6-[(4R,5S)-2-butanoyloxy-5-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-4-hydroxycyclopenten-1-yl]sulfanylhexanoate
CID 22883808
methyl 6-[(4R,5S)-2-acetyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
CID 22883790
7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-propan-2-ylcyclopenten-1-yl]heptanoic acid
CID 57209627
methyl 6-[(4R,5S)-2-(2,2-dimethylpropanoyloxy)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
CID 22883801
7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-pentylcyclopenten-1-yl]heptanoic acid
CID 57275456
7-[(4R,5R)-2-butan-2-yl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57173168
7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopenten-1-yl]heptanoic acid
CID 18395416

Frequently Asked Questions

What is the IUPAC name of 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-methylbenzoyl)oxycyclopenten-1-yl]sulfanylhexanoic acid?
The IUPAC name of 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-methylbenzoyl)oxycyclopenten-1-yl]sulfanylhexanoic acid (CID 22883762) is 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-methylbenzoyl)oxycyclopenten-1-yl]sulfanylhexanoic acid.
What is the SMILES notation for 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-methylbenzoyl)oxycyclopenten-1-yl]sulfanylhexanoic acid?
The canonical SMILES for 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-methylbenzoyl)oxycyclopenten-1-yl]sulfanylhexanoic acid is CCCCC[C@H](O)/C=C/[C@@H]1C(SCCCCCC(=O)O)=C(OC(=O)c2ccc(C)cc2)C[C@H]1O.
What is the InChIKey of 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-methylbenzoyl)oxycyclopenten-1-yl]sulfanylhexanoic acid?
The InChIKey is FRJDLXSJCYCCDK-JEEUUIAFSA-N. The full InChI is InChI=1S/C27H38O6S/c1-3-4-6-9-21(28)15-16-22-23(29)18-24(26(22)34-17-8-5-7-10-25(30)31)33-27(32)20-13-11-19(2)12-14-20/h11-16,21-23,28-29H,3-10,17-18H2,1-2H3,(H,30,31)/b16-15+/t21-,22-,23+/m0/s1.
What are the key properties of 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-methylbenzoyl)oxycyclopenten-1-yl]sulfanylhexanoic acid?
6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-methylbenzoyl)oxycyclopenten-1-yl]sulfanylhexanoic acid has a molecular weight of 490.66 g/mol, XLogP of 5.62, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-methylbenzoyl)oxycyclopenten-1-yl]sulfanylhexanoic acid is sourced from PubChem (CID 22883762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).