7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyhept-1-enyl]cyclopentyl]-6-oxoheptanoic acid

C19H32O6 — CID 91318245

IUPAC7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyhept-1-enyl]cyclopentyl]-6-oxoheptanoic acid
SMILESCCCC[C@H](O)C=C[C@@H]1[C@@H](CC(=O)CCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C19H32O6/c1-2-3-6-13(20)9-10-15-16(18(23)12-17(15)22)11-14(21)7-4-5-8-19(24)25/h9-10,13,15-18,20,22-23H,2-8,11-12H2,1H3,(H,24,25)/t13-,15+,16+,17+,18-/m0/s1
InChIKeyRIWFVQALIKROOA-XBKGKQEASA-N
MW356.46 g/mol
LogP2.06
Rot. Bonds12

About 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyhept-1-enyl]cyclopentyl]-6-oxoheptanoic acid

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyhept-1-enyl]cyclopentyl]-6-oxoheptanoic acid (PubChem CID 91318245) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyhept-1-enyl]cyclopentyl]-6-oxoheptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyhept-1-enyl]cyclopentyl]-6-oxoheptanoic acid
PubChem CID91318245
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyhept-1-enyl]cyclopentyl]-6-oxoheptanoic acid
SMILESCCCC[C@H](O)C=C[C@@H]1[C@@H](CC(=O)CCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C19H32O6/c1-2-3-6-13(20)9-10-15-16(18(23)12-17(15)22)11-14(21)7-4-5-8-19(24)25/h9-10,13,15-18,20,22-23H,2-8,11-12H2,1H3,(H,24,25)/t13-,15+,16+,17+,18-/m0/s1
InChIKeyRIWFVQALIKROOA-XBKGKQEASA-N
XLogP2.06
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.06
H-Bond Donors ≤ 54
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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Related Compounds

7-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-6-oxoheptanoic acid
CID 1866
7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoic acid
CID 71217034
7-[3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoic acid
CID 5353360
5-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-4-oxopentanoic acid
CID 5283084
3,3,4,4-tetradeuterio-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoic acid
CID 5283044
2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]acetic acid
CID 15518059
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]-6-oxoheptanoic acid
CID 131864263
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 131706835
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11164145
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 122176725
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]cyclopentyl]heptanoic acid
CID 18650345

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyhept-1-enyl]cyclopentyl]-6-oxoheptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyhept-1-enyl]cyclopentyl]-6-oxoheptanoic acid (CID 91318245) is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyhept-1-enyl]cyclopentyl]-6-oxoheptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyhept-1-enyl]cyclopentyl]-6-oxoheptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyhept-1-enyl]cyclopentyl]-6-oxoheptanoic acid is CCCC[C@H](O)C=C[C@@H]1[C@@H](CC(=O)CCCCC(=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-hydroxyhept-1-enyl]cyclopentyl]-6-oxoheptanoic acid?
The InChIKey is RIWFVQALIKROOA-XBKGKQEASA-N. The full InChI is InChI=1S/C19H32O6/c1-2-3-6-13(20)9-10-15-16(18(23)12-17(15)22)11-14(21)7-4-5-8-19(24)25/h9-10,13,15-18,20,22-23H,2-8,11-12H2,1H3,(H,24,25)/t13-,15+,16+,17+,18-/m0/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyhept-1-enyl]cyclopentyl]-6-oxoheptanoic acid?
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyhept-1-enyl]cyclopentyl]-6-oxoheptanoic acid has a molecular weight of 356.46 g/mol, XLogP of 2.06, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyhept-1-enyl]cyclopentyl]-6-oxoheptanoic acid is sourced from PubChem (CID 91318245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).