7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]-3-methoxyheptanoic acid

C23H40O6 — CID 91746215

IUPAC7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]-3-methoxyheptanoic acid
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCC(CC(=O)O)OC
InChIInChI=1S/C23H40O6/c1-4-5-8-16(2)13-17(24)11-12-20-19(21(25)15-22(20)26)10-7-6-9-18(29-3)14-23(27)28/h11-12,16-20,22,24,26H,4-10,13-15H2,1-3H3,(H,27,28)/b12-11+/t16-,17+,18?,19+,20+,22+/m0/s1
InChIKeyCQMVTHTYLSWGRI-HMHRGJHKSA-N
MW412.57 g/mol
LogP3.74
Rot. Bonds15

About 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]-3-methoxyheptanoic acid

7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]-3-methoxyheptanoic acid (PubChem CID 91746215) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]-3-methoxyheptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]-3-methoxyheptanoic acid
PubChem CID91746215
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]-3-methoxyheptanoic acid
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCC(CC(=O)O)OC
InChIInChI=1S/C23H40O6/c1-4-5-8-16(2)13-17(24)11-12-20-19(21(25)15-22(20)26)10-7-6-9-18(29-3)14-23(27)28/h11-12,16-20,22,24,26H,4-10,13-15H2,1-3H3,(H,27,28)/b12-11+/t16-,17+,18?,19+,20+,22+/m0/s1
InChIKeyCQMVTHTYLSWGRI-HMHRGJHKSA-N
XLogP3.74
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]-3-methoxyheptanoic acid?
The IUPAC name of 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]-3-methoxyheptanoic acid (CID 91746215) is 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]-3-methoxyheptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]-3-methoxyheptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]-3-methoxyheptanoic acid is CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCC(CC(=O)O)OC.
What is the InChIKey of 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]-3-methoxyheptanoic acid?
The InChIKey is CQMVTHTYLSWGRI-HMHRGJHKSA-N. The full InChI is InChI=1S/C23H40O6/c1-4-5-8-16(2)13-17(24)11-12-20-19(21(25)15-22(20)26)10-7-6-9-18(29-3)14-23(27)28/h11-12,16-20,22,24,26H,4-10,13-15H2,1-3H3,(H,27,28)/b12-11+/t16-,17+,18?,19+,20+,22+/m0/s1.
What are the key properties of 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]-3-methoxyheptanoic acid?
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]-3-methoxyheptanoic acid has a molecular weight of 412.57 g/mol, XLogP of 3.74, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]-3-methoxyheptanoic acid is sourced from PubChem (CID 91746215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).