(5S,6R,7E)-5,6-dihydroxy-7-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid

C20H30O5 — CID 138979704

IUPAC(5S,6R,7E)-5,6-dihydroxy-7-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
SMILESCCCCC/C=C\C[C@H]1C=CC(=O)/C1=C/[C@@H](O)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C20H30O5/c1-2-3-4-5-6-7-9-15-12-13-17(21)16(15)14-19(23)18(22)10-8-11-20(24)25/h6-7,12-15,18-19,22-23H,2-5,8-11H2,1H3,(H,24,25)/b7-6-,16-14+/t15-,18-,19+/m0/s1
InChIKeyCWHRZLRLICVUDN-COZYFYTPSA-N
MW350.46 g/mol
LogP3.17
Rot. Bonds12

About (5S,6R,7E)-5,6-dihydroxy-7-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid

(5S,6R,7E)-5,6-dihydroxy-7-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid (PubChem CID 138979704) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (5S,6R,7E)-5,6-dihydroxy-7-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid.

Molecular Properties

Compound Name(5S,6R,7E)-5,6-dihydroxy-7-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
PubChem CID138979704
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(5S,6R,7E)-5,6-dihydroxy-7-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
SMILESCCCCC/C=C\C[C@H]1C=CC(=O)/C1=C/[C@@H](O)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C20H30O5/c1-2-3-4-5-6-7-9-15-12-13-17(21)16(15)14-19(23)18(22)10-8-11-20(24)25/h6-7,12-15,18-19,22-23H,2-5,8-11H2,1H3,(H,24,25)/b7-6-,16-14+/t15-,18-,19+/m0/s1
InChIKeyCWHRZLRLICVUDN-COZYFYTPSA-N
XLogP3.17
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.17
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6R,7E)-5,6-dihydroxy-7-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid?
The IUPAC name of (5S,6R,7E)-5,6-dihydroxy-7-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid (CID 138979704) is (5S,6R,7E)-5,6-dihydroxy-7-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid.
What is the SMILES notation for (5S,6R,7E)-5,6-dihydroxy-7-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid?
The canonical SMILES for (5S,6R,7E)-5,6-dihydroxy-7-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid is CCCCC/C=C\C[C@H]1C=CC(=O)/C1=C/[C@@H](O)[C@@H](O)CCCC(=O)O.
What is the InChIKey of (5S,6R,7E)-5,6-dihydroxy-7-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid?
The InChIKey is CWHRZLRLICVUDN-COZYFYTPSA-N. The full InChI is InChI=1S/C20H30O5/c1-2-3-4-5-6-7-9-15-12-13-17(21)16(15)14-19(23)18(22)10-8-11-20(24)25/h6-7,12-15,18-19,22-23H,2-5,8-11H2,1H3,(H,24,25)/b7-6-,16-14+/t15-,18-,19+/m0/s1.
What are the key properties of (5S,6R,7E)-5,6-dihydroxy-7-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid?
(5S,6R,7E)-5,6-dihydroxy-7-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid has a molecular weight of 350.46 g/mol, XLogP of 3.17, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7E)-5,6-dihydroxy-7-[(2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoic acid is sourced from PubChem (CID 138979704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).