7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-3-methyloctyl]cyclopentyl]heptanoic acid

C21H40O5 — CID 170452575

IUPAC7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-3-methyloctyl]cyclopentyl]heptanoic acid
SMILESCCCCC[C@](C)(O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C21H40O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h16-19,22-23,26H,3-15H2,1-2H3,(H,24,25)/t16-,17-,18+,19-,21+/m1/s1
InChIKeyFQBDXZHTTLTCFA-YRIDSSQKSA-N
MW372.55 g/mol
LogP3.88
Rot. Bonds14

About 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-3-methyloctyl]cyclopentyl]heptanoic acid

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-3-methyloctyl]cyclopentyl]heptanoic acid (PubChem CID 170452575) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-3-methyloctyl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-3-methyloctyl]cyclopentyl]heptanoic acid
PubChem CID170452575
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-3-methyloctyl]cyclopentyl]heptanoic acid
SMILESCCCCC[C@](C)(O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C21H40O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h16-19,22-23,26H,3-15H2,1-2H3,(H,24,25)/t16-,17-,18+,19-,21+/m1/s1
InChIKeyFQBDXZHTTLTCFA-YRIDSSQKSA-N
XLogP3.88
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-3-methyloctyl]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-3-methyloctyl]cyclopentyl]heptanoic acid (CID 170452575) is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-3-methyloctyl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-3-methyloctyl]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-3-methyloctyl]cyclopentyl]heptanoic acid is CCCCC[C@](C)(O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-3-methyloctyl]cyclopentyl]heptanoic acid?
The InChIKey is FQBDXZHTTLTCFA-YRIDSSQKSA-N. The full InChI is InChI=1S/C21H40O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h16-19,22-23,26H,3-15H2,1-2H3,(H,24,25)/t16-,17-,18+,19-,21+/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-3-methyloctyl]cyclopentyl]heptanoic acid?
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-3-methyloctyl]cyclopentyl]heptanoic acid has a molecular weight of 372.55 g/mol, XLogP of 3.88, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-3-methyloctyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 170452575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).