7-[(5R)-2-acetyl-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoic acid

C24H40O5 — CID 57017903

IUPAC7-[(5R)-2-acetyl-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoic acid
SMILESCCCC[C@@H](C)C[C@H](O)C=C[C@@H]1C(CCCCCCC(=O)O)=C(C(C)=O)CC1O
InChIInChI=1S/C24H40O5/c1-4-5-10-17(2)15-19(26)13-14-21-20(22(18(3)25)16-23(21)27)11-8-6-7-9-12-24(28)29/h13-14,17,19,21,23,26-27H,4-12,15-16H2,1-3H3,(H,28,29)/t17-,19-,21-,23?/m1/s1
InChIKeyFNCRTTIMNDAPQE-HUTUGTLRSA-N
MW408.58 g/mol
LogP4.81
Rot. Bonds15

About 7-[(5R)-2-acetyl-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoic acid

7-[(5R)-2-acetyl-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoic acid (PubChem CID 57017903) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is 7-[(5R)-2-acetyl-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(5R)-2-acetyl-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoic acid
PubChem CID57017903
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name7-[(5R)-2-acetyl-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoic acid
SMILESCCCC[C@@H](C)C[C@H](O)C=C[C@@H]1C(CCCCCCC(=O)O)=C(C(C)=O)CC1O
InChIInChI=1S/C24H40O5/c1-4-5-10-17(2)15-19(26)13-14-21-20(22(18(3)25)16-23(21)27)11-8-6-7-9-12-24(28)29/h13-14,17,19,21,23,26-27H,4-12,15-16H2,1-3H3,(H,28,29)/t17-,19-,21-,23?/m1/s1
InChIKeyFNCRTTIMNDAPQE-HUTUGTLRSA-N
XLogP4.81
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

7-[(4R,5R)-2-acetyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57056073
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
7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-propan-2-ylcyclopenten-1-yl]heptanoic acid
CID 57209627
7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-pentylcyclopenten-1-yl]heptanoic acid
CID 57275456
7-[(4R,5R)-2-(fluoromethyl)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 18395396
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)-2-cyclopropyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57163336
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 5311245
5-[5-hydroxy-6-(3-hydroxy-5-methylnon-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 73081444
5-[(3aS,5S,6S,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 139759065
7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-phenylbutyl)cyclopenten-1-yl]heptanoic acid
CID 18395383
methyl (3S,4R)-4-hydroxy-3-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(6-methoxy-6-oxohexyl)sulfanylcyclopentene-1-carboxylate
CID 15867813

Frequently Asked Questions

What is the IUPAC name of 7-[(5R)-2-acetyl-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoic acid?
The IUPAC name of 7-[(5R)-2-acetyl-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoic acid (CID 57017903) is 7-[(5R)-2-acetyl-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(5R)-2-acetyl-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoic acid?
The canonical SMILES for 7-[(5R)-2-acetyl-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoic acid is CCCC[C@@H](C)C[C@H](O)C=C[C@@H]1C(CCCCCCC(=O)O)=C(C(C)=O)CC1O.
What is the InChIKey of 7-[(5R)-2-acetyl-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoic acid?
The InChIKey is FNCRTTIMNDAPQE-HUTUGTLRSA-N. The full InChI is InChI=1S/C24H40O5/c1-4-5-10-17(2)15-19(26)13-14-21-20(22(18(3)25)16-23(21)27)11-8-6-7-9-12-24(28)29/h13-14,17,19,21,23,26-27H,4-12,15-16H2,1-3H3,(H,28,29)/t17-,19-,21-,23?/m1/s1.
What are the key properties of 7-[(5R)-2-acetyl-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoic acid?
7-[(5R)-2-acetyl-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoic acid has a molecular weight of 408.58 g/mol, XLogP of 4.81, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5R)-2-acetyl-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoic acid is sourced from PubChem (CID 57017903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).