(3Z,6Z,12S,14R)-14-(hydroxymethyl)-12-methoxy-4,7-dimethyl-1-oxacyclotetradeca-3,6,10-trien-2-one

C17H26O4 — CID 139585071

IUPAC(3Z,6Z,12S,14R)-14-(hydroxymethyl)-12-methoxy-4,7-dimethyl-1-oxacyclotetradeca-3,6,10-trien-2-one
SMILESCO[C@@H]1C=CCC/C(C)=C\C/C(C)=C\C(=O)O[C@@H](CO)C1
InChIInChI=1S/C17H26O4/c1-13-6-4-5-7-15(20-3)11-16(12-18)21-17(19)10-14(2)9-8-13/h5,7-8,10,15-16,18H,4,6,9,11-12H2,1-3H3/b7-5?,13-8-,14-10-/t15-,16-/m1/s1
InChIKeyQFQKOFIKPPGGPV-NKXUIWCXSA-N
MW294.39 g/mol
LogP2.93
Rot. Bonds2

About (3Z,6Z,12S,14R)-14-(hydroxymethyl)-12-methoxy-4,7-dimethyl-1-oxacyclotetradeca-3,6,10-trien-2-one

(3Z,6Z,12S,14R)-14-(hydroxymethyl)-12-methoxy-4,7-dimethyl-1-oxacyclotetradeca-3,6,10-trien-2-one (PubChem CID 139585071) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (3Z,6Z,12S,14R)-14-(hydroxymethyl)-12-methoxy-4,7-dimethyl-1-oxacyclotetradeca-3,6,10-trien-2-one.

Molecular Properties

Compound Name(3Z,6Z,12S,14R)-14-(hydroxymethyl)-12-methoxy-4,7-dimethyl-1-oxacyclotetradeca-3,6,10-trien-2-one
PubChem CID139585071
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(3Z,6Z,12S,14R)-14-(hydroxymethyl)-12-methoxy-4,7-dimethyl-1-oxacyclotetradeca-3,6,10-trien-2-one
SMILESCO[C@@H]1C=CCC/C(C)=C\C/C(C)=C\C(=O)O[C@@H](CO)C1
InChIInChI=1S/C17H26O4/c1-13-6-4-5-7-15(20-3)11-16(12-18)21-17(19)10-14(2)9-8-13/h5,7-8,10,15-16,18H,4,6,9,11-12H2,1-3H3/b7-5?,13-8-,14-10-/t15-,16-/m1/s1
InChIKeyQFQKOFIKPPGGPV-NKXUIWCXSA-N
XLogP2.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.93
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 (3Z,6Z,12S,14R)-14-(hydroxymethyl)-12-methoxy-4,7-dimethyl-1-oxacyclotetradeca-3,6,10-trien-2-one?
The IUPAC name of (3Z,6Z,12S,14R)-14-(hydroxymethyl)-12-methoxy-4,7-dimethyl-1-oxacyclotetradeca-3,6,10-trien-2-one (CID 139585071) is (3Z,6Z,12S,14R)-14-(hydroxymethyl)-12-methoxy-4,7-dimethyl-1-oxacyclotetradeca-3,6,10-trien-2-one.
What is the SMILES notation for (3Z,6Z,12S,14R)-14-(hydroxymethyl)-12-methoxy-4,7-dimethyl-1-oxacyclotetradeca-3,6,10-trien-2-one?
The canonical SMILES for (3Z,6Z,12S,14R)-14-(hydroxymethyl)-12-methoxy-4,7-dimethyl-1-oxacyclotetradeca-3,6,10-trien-2-one is CO[C@@H]1C=CCC/C(C)=C\C/C(C)=C\C(=O)O[C@@H](CO)C1.
What is the InChIKey of (3Z,6Z,12S,14R)-14-(hydroxymethyl)-12-methoxy-4,7-dimethyl-1-oxacyclotetradeca-3,6,10-trien-2-one?
The InChIKey is QFQKOFIKPPGGPV-NKXUIWCXSA-N. The full InChI is InChI=1S/C17H26O4/c1-13-6-4-5-7-15(20-3)11-16(12-18)21-17(19)10-14(2)9-8-13/h5,7-8,10,15-16,18H,4,6,9,11-12H2,1-3H3/b7-5?,13-8-,14-10-/t15-,16-/m1/s1.
What are the key properties of (3Z,6Z,12S,14R)-14-(hydroxymethyl)-12-methoxy-4,7-dimethyl-1-oxacyclotetradeca-3,6,10-trien-2-one?
(3Z,6Z,12S,14R)-14-(hydroxymethyl)-12-methoxy-4,7-dimethyl-1-oxacyclotetradeca-3,6,10-trien-2-one has a molecular weight of 294.39 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z,12S,14R)-14-(hydroxymethyl)-12-methoxy-4,7-dimethyl-1-oxacyclotetradeca-3,6,10-trien-2-one is sourced from PubChem (CID 139585071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).