(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one

C16H24O4 — CID 11460175

IUPAC(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
SMILESCO[C@H]1/C=C/CC/C=C/C(=O)OC/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C16H24O4/c1-12-10-13(2)16(18)14(19-3)8-6-4-5-7-9-15(17)20-11-12/h6-10,13-14,16,18H,4-5,11H2,1-3H3/b8-6+,9-7+,12-10-/t13-,14+,16+/m1/s1
InChIKeyPJYFJICDSHGWTI-IDMBQERYSA-N
MW280.36 g/mol
LogP2.39
Rot. Bonds1

About (3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one

(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one (PubChem CID 11460175) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one.

Molecular Properties

Compound Name(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
PubChem CID11460175
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
SMILESCO[C@H]1/C=C/CC/C=C/C(=O)OC/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C16H24O4/c1-12-10-13(2)16(18)14(19-3)8-6-4-5-7-9-15(17)20-11-12/h6-10,13-14,16,18H,4-5,11H2,1-3H3/b8-6+,9-7+,12-10-/t13-,14+,16+/m1/s1
InChIKeyPJYFJICDSHGWTI-IDMBQERYSA-N
XLogP2.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.39
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,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one?
The IUPAC name of (3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one (CID 11460175) is (3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one.
What is the SMILES notation for (3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one?
The canonical SMILES for (3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one is CO[C@H]1/C=C/CC/C=C/C(=O)OC/C(C)=C\[C@@H](C)[C@@H]1O.
What is the InChIKey of (3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one?
The InChIKey is PJYFJICDSHGWTI-IDMBQERYSA-N. The full InChI is InChI=1S/C16H24O4/c1-12-10-13(2)16(18)14(19-3)8-6-4-5-7-9-15(17)20-11-12/h6-10,13-14,16,18H,4-5,11H2,1-3H3/b8-6+,9-7+,12-10-/t13-,14+,16+/m1/s1.
What are the key properties of (3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one?
(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one has a molecular weight of 280.36 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one is sourced from PubChem (CID 11460175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).