(3E,5S,6Z,8S,9Z,14S)-5,8-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one

C14H20O4 — CID 134141035

IUPAC(3E,5S,6Z,8S,9Z,14S)-5,8-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one
SMILESC[C@H]1CCC/C=C\[C@H](O)/C=C\[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C14H20O4/c1-11-5-3-2-4-6-12(15)7-8-13(16)9-10-14(17)18-11/h4,6-13,15-16H,2-3,5H2,1H3/b6-4-,8-7-,10-9+/t11-,12-,13-/m0/s1
InChIKeySAORJUUJHIHDBZ-LQXIYETRSA-N
MW252.31 g/mol
LogP1.49
Rot. Bonds

About (3E,5S,6Z,8S,9Z,14S)-5,8-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one

(3E,5S,6Z,8S,9Z,14S)-5,8-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one (PubChem CID 134141035) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3E,5S,6Z,8S,9Z,14S)-5,8-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one.

Molecular Properties

Compound Name(3E,5S,6Z,8S,9Z,14S)-5,8-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one
PubChem CID134141035
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(3E,5S,6Z,8S,9Z,14S)-5,8-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one
SMILESC[C@H]1CCC/C=C\[C@H](O)/C=C\[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C14H20O4/c1-11-5-3-2-4-6-12(15)7-8-13(16)9-10-14(17)18-11/h4,6-13,15-16H,2-3,5H2,1H3/b6-4-,8-7-,10-9+/t11-,12-,13-/m0/s1
InChIKeySAORJUUJHIHDBZ-LQXIYETRSA-N
XLogP1.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5S,6Z,8S,9Z,14S)-5,8-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one?
The IUPAC name of (3E,5S,6Z,8S,9Z,14S)-5,8-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one (CID 134141035) is (3E,5S,6Z,8S,9Z,14S)-5,8-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one.
What is the SMILES notation for (3E,5S,6Z,8S,9Z,14S)-5,8-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one?
The canonical SMILES for (3E,5S,6Z,8S,9Z,14S)-5,8-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one is C[C@H]1CCC/C=C\[C@H](O)/C=C\[C@H](O)/C=C/C(=O)O1.
What is the InChIKey of (3E,5S,6Z,8S,9Z,14S)-5,8-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one?
The InChIKey is SAORJUUJHIHDBZ-LQXIYETRSA-N. The full InChI is InChI=1S/C14H20O4/c1-11-5-3-2-4-6-12(15)7-8-13(16)9-10-14(17)18-11/h4,6-13,15-16H,2-3,5H2,1H3/b6-4-,8-7-,10-9+/t11-,12-,13-/m0/s1.
What are the key properties of (3E,5S,6Z,8S,9Z,14S)-5,8-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one?
(3E,5S,6Z,8S,9Z,14S)-5,8-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one has a molecular weight of 252.31 g/mol, XLogP of 1.49, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S,6Z,8S,9Z,14S)-5,8-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one is sourced from PubChem (CID 134141035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).