7-[(1R,2R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]heptanal

C20H34O4 — CID 6446552

IUPAC7-[(1R,2R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]heptanal
SMILESCCCCC[C@H](O)/C=C/[C@H]1C(O)=C[C@H](O)[C@@H]1CCCCCCC=O
InChIInChI=1S/C20H34O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-19,22-24H,2-11H2,1H3/b13-12+/t16-,17+,18+,19-/m0/s1
InChIKeyFBBXWGIKAQEMHO-KENJKRGESA-N
MW338.49 g/mol
LogP4.07
Rot. Bonds13

About 7-[(1R,2R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]heptanal

7-[(1R,2R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]heptanal (PubChem CID 6446552) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 7-[(1R,2R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]heptanal.

Molecular Properties

Compound Name7-[(1R,2R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]heptanal
PubChem CID6446552
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name7-[(1R,2R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]heptanal
SMILESCCCCC[C@H](O)/C=C/[C@H]1C(O)=C[C@H](O)[C@@H]1CCCCCCC=O
InChIInChI=1S/C20H34O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-19,22-24H,2-11H2,1H3/b13-12+/t16-,17+,18+,19-/m0/s1
InChIKeyFBBXWGIKAQEMHO-KENJKRGESA-N
XLogP4.07
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]heptanal?
The IUPAC name of 7-[(1R,2R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]heptanal (CID 6446552) is 7-[(1R,2R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]heptanal.
What is the SMILES notation for 7-[(1R,2R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]heptanal?
The canonical SMILES for 7-[(1R,2R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]heptanal is CCCCC[C@H](O)/C=C/[C@H]1C(O)=C[C@H](O)[C@@H]1CCCCCCC=O.
What is the InChIKey of 7-[(1R,2R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]heptanal?
The InChIKey is FBBXWGIKAQEMHO-KENJKRGESA-N. The full InChI is InChI=1S/C20H34O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-19,22-24H,2-11H2,1H3/b13-12+/t16-,17+,18+,19-/m0/s1.
What are the key properties of 7-[(1R,2R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]heptanal?
7-[(1R,2R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]heptanal has a molecular weight of 338.49 g/mol, XLogP of 4.07, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]heptanal is sourced from PubChem (CID 6446552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).