7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]-6-oxoheptanoic acid

C20H32O6 — CID 131864263

IUPAC7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]-6-oxoheptanoic acid
SMILESCCC=CC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h3-4,10-11,14,16-19,21,23-24H,2,5-9,12-13H2,1H3,(H,25,26)/b4-3?,11-10+/t14-,16+,17+,18+,19-/m0/s1
InChIKeyHFKNJQYMAGMXTR-CSIXGVKDSA-N
MW368.47 g/mol
LogP2.22
Rot. Bonds12

About 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]-6-oxoheptanoic acid

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]-6-oxoheptanoic acid (PubChem CID 131864263) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]-6-oxoheptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]-6-oxoheptanoic acid
PubChem CID131864263
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]-6-oxoheptanoic acid
SMILESCCC=CC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h3-4,10-11,14,16-19,21,23-24H,2,5-9,12-13H2,1H3,(H,25,26)/b4-3?,11-10+/t14-,16+,17+,18+,19-/m0/s1
InChIKeyHFKNJQYMAGMXTR-CSIXGVKDSA-N
XLogP2.22
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]-6-oxoheptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]-6-oxoheptanoic acid (CID 131864263) is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]-6-oxoheptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]-6-oxoheptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]-6-oxoheptanoic acid is CCC=CC[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-[(1E,3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]-6-oxoheptanoic acid?
The InChIKey is HFKNJQYMAGMXTR-CSIXGVKDSA-N. The full InChI is InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h3-4,10-11,14,16-19,21,23-24H,2,5-9,12-13H2,1H3,(H,25,26)/b4-3?,11-10+/t14-,16+,17+,18+,19-/m0/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]-6-oxoheptanoic acid?
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]-6-oxoheptanoic acid has a molecular weight of 368.47 g/mol, XLogP of 2.22, 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-[(1E,3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]-6-oxoheptanoic acid is sourced from PubChem (CID 131864263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).