(6Z,9R,10E,12S,13R)-9,12-dihydroxy-13-[(2Z,5Z)-octa-2,5-dienyl]-1-oxacyclotrideca-6,10-dien-2-one

C20H30O4 — CID 16719737

IUPAC(6Z,9R,10E,12S,13R)-9,12-dihydroxy-13-[(2Z,5Z)-octa-2,5-dienyl]-1-oxacyclotrideca-6,10-dien-2-one
SMILESCC/C=C\C/C=C\C[C@H]1OC(=O)CCC/C=C\C[C@@H](O)/C=C/[C@@H]1O
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-10-13-19-18(22)16-15-17(21)12-9-7-8-11-14-20(23)24-19/h3-4,6-7,9-10,15-19,21-22H,2,5,8,11-14H2,1H3/b4-3-,9-7-,10-6-,16-15+/t17-,18+,19-/m1/s1
InChIKeySTBQZNSMPFUZOI-POQSKWFZSA-N
MW334.46 g/mol
LogP3.61
Rot. Bonds5

About (6Z,9R,10E,12S,13R)-9,12-dihydroxy-13-[(2Z,5Z)-octa-2,5-dienyl]-1-oxacyclotrideca-6,10-dien-2-one

(6Z,9R,10E,12S,13R)-9,12-dihydroxy-13-[(2Z,5Z)-octa-2,5-dienyl]-1-oxacyclotrideca-6,10-dien-2-one (PubChem CID 16719737) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (6Z,9R,10E,12S,13R)-9,12-dihydroxy-13-[(2Z,5Z)-octa-2,5-dienyl]-1-oxacyclotrideca-6,10-dien-2-one.

Molecular Properties

Compound Name(6Z,9R,10E,12S,13R)-9,12-dihydroxy-13-[(2Z,5Z)-octa-2,5-dienyl]-1-oxacyclotrideca-6,10-dien-2-one
PubChem CID16719737
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(6Z,9R,10E,12S,13R)-9,12-dihydroxy-13-[(2Z,5Z)-octa-2,5-dienyl]-1-oxacyclotrideca-6,10-dien-2-one
SMILESCC/C=C\C/C=C\C[C@H]1OC(=O)CCC/C=C\C[C@@H](O)/C=C/[C@@H]1O
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-10-13-19-18(22)16-15-17(21)12-9-7-8-11-14-20(23)24-19/h3-4,6-7,9-10,15-19,21-22H,2,5,8,11-14H2,1H3/b4-3-,9-7-,10-6-,16-15+/t17-,18+,19-/m1/s1
InChIKeySTBQZNSMPFUZOI-POQSKWFZSA-N
XLogP3.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6Z,9R,10E,12S,13R)-9,12-dihydroxy-13-[(2Z,5Z)-octa-2,5-dienyl]-1-oxacyclotrideca-6,10-dien-2-one with MolForge

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Related Compounds

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CID 11383310
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CID 5282281
CID 5282281
CID 5283192
CID 5283192
CID 10041593
CID 10041593
CID 16061120
CID 16061120
CID 16061129
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CID 16061131
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CID 40490622
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CID 5283211
CID 5283211

Frequently Asked Questions

What is the IUPAC name of (6Z,9R,10E,12S,13R)-9,12-dihydroxy-13-[(2Z,5Z)-octa-2,5-dienyl]-1-oxacyclotrideca-6,10-dien-2-one?
The IUPAC name of (6Z,9R,10E,12S,13R)-9,12-dihydroxy-13-[(2Z,5Z)-octa-2,5-dienyl]-1-oxacyclotrideca-6,10-dien-2-one (CID 16719737) is (6Z,9R,10E,12S,13R)-9,12-dihydroxy-13-[(2Z,5Z)-octa-2,5-dienyl]-1-oxacyclotrideca-6,10-dien-2-one.
What is the SMILES notation for (6Z,9R,10E,12S,13R)-9,12-dihydroxy-13-[(2Z,5Z)-octa-2,5-dienyl]-1-oxacyclotrideca-6,10-dien-2-one?
The canonical SMILES for (6Z,9R,10E,12S,13R)-9,12-dihydroxy-13-[(2Z,5Z)-octa-2,5-dienyl]-1-oxacyclotrideca-6,10-dien-2-one is CC/C=C\C/C=C\C[C@H]1OC(=O)CCC/C=C\C[C@@H](O)/C=C/[C@@H]1O.
What is the InChIKey of (6Z,9R,10E,12S,13R)-9,12-dihydroxy-13-[(2Z,5Z)-octa-2,5-dienyl]-1-oxacyclotrideca-6,10-dien-2-one?
The InChIKey is STBQZNSMPFUZOI-POQSKWFZSA-N. The full InChI is InChI=1S/C20H30O4/c1-2-3-4-5-6-10-13-19-18(22)16-15-17(21)12-9-7-8-11-14-20(23)24-19/h3-4,6-7,9-10,15-19,21-22H,2,5,8,11-14H2,1H3/b4-3-,9-7-,10-6-,16-15+/t17-,18+,19-/m1/s1.
What are the key properties of (6Z,9R,10E,12S,13R)-9,12-dihydroxy-13-[(2Z,5Z)-octa-2,5-dienyl]-1-oxacyclotrideca-6,10-dien-2-one?
(6Z,9R,10E,12S,13R)-9,12-dihydroxy-13-[(2Z,5Z)-octa-2,5-dienyl]-1-oxacyclotrideca-6,10-dien-2-one has a molecular weight of 334.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9R,10E,12S,13R)-9,12-dihydroxy-13-[(2Z,5Z)-octa-2,5-dienyl]-1-oxacyclotrideca-6,10-dien-2-one is sourced from PubChem (CID 16719737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).