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

C15H22O4 — CID 132525151

IUPAC(3E,5S,6Z,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one
SMILESCO[C@H]1/C=C\CCC[C@H](C)OC(=O)/C=C/[C@@H](O)/C=C\1
InChIInChI=1S/C15H22O4/c1-12-6-4-3-5-7-14(18-2)10-8-13(16)9-11-15(17)19-12/h5,7-14,16H,3-4,6H2,1-2H3/b7-5-,10-8-,11-9+/t12-,13-,14-/m0/s1
InChIKeyHOWTUCZWGVMBAL-YGJWGCTESA-N
MW266.34 g/mol
LogP2.15
Rot. Bonds1

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

(3E,5S,6Z,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one (PubChem CID 132525151) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3E,5S,6Z,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one.

Molecular Properties

Compound Name(3E,5S,6Z,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one
PubChem CID132525151
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3E,5S,6Z,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one
SMILESCO[C@H]1/C=C\CCC[C@H](C)OC(=O)/C=C/[C@@H](O)/C=C\1
InChIInChI=1S/C15H22O4/c1-12-6-4-3-5-7-14(18-2)10-8-13(16)9-11-15(17)19-12/h5,7-14,16H,3-4,6H2,1-2H3/b7-5-,10-8-,11-9+/t12-,13-,14-/m0/s1
InChIKeyHOWTUCZWGVMBAL-YGJWGCTESA-N
XLogP2.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
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-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one?
The IUPAC name of (3E,5S,6Z,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one (CID 132525151) is (3E,5S,6Z,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one.
What is the SMILES notation for (3E,5S,6Z,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one?
The canonical SMILES for (3E,5S,6Z,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one is CO[C@H]1/C=C\CCC[C@H](C)OC(=O)/C=C/[C@@H](O)/C=C\1.
What is the InChIKey of (3E,5S,6Z,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one?
The InChIKey is HOWTUCZWGVMBAL-YGJWGCTESA-N. The full InChI is InChI=1S/C15H22O4/c1-12-6-4-3-5-7-14(18-2)10-8-13(16)9-11-15(17)19-12/h5,7-14,16H,3-4,6H2,1-2H3/b7-5-,10-8-,11-9+/t12-,13-,14-/m0/s1.
What are the key properties of (3E,5S,6Z,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one?
(3E,5S,6Z,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one has a molecular weight of 266.34 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S,6Z,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one is sourced from PubChem (CID 132525151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).