7-[(1S,2R)-2-[(Z,3R,7S)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid

C20H32O5 — CID 162850017

IUPAC7-[(1S,2R)-2-[(Z,3R,7S)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
SMILESC[C@H](O)CCC[C@@H](O)/C=C\[C@@H]1C=CC(=O)[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H32O5/c1-15(21)7-6-8-17(22)13-11-16-12-14-19(23)18(16)9-4-2-3-5-10-20(24)25/h11-18,21-22H,2-10H2,1H3,(H,24,25)/b13-11-/t15-,16+,17+,18-/m0/s1
InChIKeyGLZQRQRHUIYONC-QAQHDOPCSA-N
MW352.47 g/mol
LogP3.25
Rot. Bonds13

About 7-[(1S,2R)-2-[(Z,3R,7S)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid

7-[(1S,2R)-2-[(Z,3R,7S)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid (PubChem CID 162850017) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 7-[(1S,2R)-2-[(Z,3R,7S)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2R)-2-[(Z,3R,7S)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
PubChem CID162850017
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name7-[(1S,2R)-2-[(Z,3R,7S)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
SMILESC[C@H](O)CCC[C@@H](O)/C=C\[C@@H]1C=CC(=O)[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H32O5/c1-15(21)7-6-8-17(22)13-11-16-12-14-19(23)18(16)9-4-2-3-5-10-20(24)25/h11-18,21-22H,2-10H2,1H3,(H,24,25)/b13-11-/t15-,16+,17+,18-/m0/s1
InChIKeyGLZQRQRHUIYONC-QAQHDOPCSA-N
XLogP3.25
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.25
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-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 5280714
7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 59124360
8-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]-2-oxooctanoic acid
CID 53394063
methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
CID 171149048
7-[(1R,5S)-2-oxo-5-[(E)-3-oxooct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid
CID 90659869
7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]heptanoic acid
CID 91336483
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 53477472
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283085
4-[(1R,2R)-2-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]butanoic acid
CID 131840041
(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5353901
7-[(1R,2R,3R,5S)-2-[(Z,3S,7R)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 125183255
7-[(1R,2R)-2-[(Z,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid
CID 125183280

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R)-2-[(Z,3R,7S)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid?
The IUPAC name of 7-[(1S,2R)-2-[(Z,3R,7S)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid (CID 162850017) is 7-[(1S,2R)-2-[(Z,3R,7S)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2R)-2-[(Z,3R,7S)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid?
The canonical SMILES for 7-[(1S,2R)-2-[(Z,3R,7S)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid is C[C@H](O)CCC[C@@H](O)/C=C\[C@@H]1C=CC(=O)[C@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1S,2R)-2-[(Z,3R,7S)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid?
The InChIKey is GLZQRQRHUIYONC-QAQHDOPCSA-N. The full InChI is InChI=1S/C20H32O5/c1-15(21)7-6-8-17(22)13-11-16-12-14-19(23)18(16)9-4-2-3-5-10-20(24)25/h11-18,21-22H,2-10H2,1H3,(H,24,25)/b13-11-/t15-,16+,17+,18-/m0/s1.
What are the key properties of 7-[(1S,2R)-2-[(Z,3R,7S)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid?
7-[(1S,2R)-2-[(Z,3R,7S)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid has a molecular weight of 352.47 g/mol, XLogP of 3.25, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R)-2-[(Z,3R,7S)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid is sourced from PubChem (CID 162850017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).