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

C18H28O5 — CID 11347903

IUPAC(3E,7E,9S,10S,11R,12Z)-9-methoxy-10-(methoxymethoxy)-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
SMILESCOCO[C@H]1[C@H](C)/C=C(/C)COC(=O)/C=C/CC/C=C/[C@@H]1OC
InChIInChI=1S/C18H28O5/c1-14-11-15(2)18(23-13-20-3)16(21-4)9-7-5-6-8-10-17(19)22-12-14/h7-11,15-16,18H,5-6,12-13H2,1-4H3/b9-7+,10-8+,14-11-/t15-,16+,18+/m1/s1
InChIKeyGEUCRDDXHSAISU-OJCGOGTQSA-N
MW324.42 g/mol
LogP3.02
Rot. Bonds4

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

(3E,7E,9S,10S,11R,12Z)-9-methoxy-10-(methoxymethoxy)-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one (PubChem CID 11347903) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (3E,7E,9S,10S,11R,12Z)-9-methoxy-10-(methoxymethoxy)-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one.

Molecular Properties

Compound Name(3E,7E,9S,10S,11R,12Z)-9-methoxy-10-(methoxymethoxy)-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
PubChem CID11347903
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(3E,7E,9S,10S,11R,12Z)-9-methoxy-10-(methoxymethoxy)-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
SMILESCOCO[C@H]1[C@H](C)/C=C(/C)COC(=O)/C=C/CC/C=C/[C@@H]1OC
InChIInChI=1S/C18H28O5/c1-14-11-15(2)18(23-13-20-3)16(21-4)9-7-5-6-8-10-17(19)22-12-14/h7-11,15-16,18H,5-6,12-13H2,1-4H3/b9-7+,10-8+,14-11-/t15-,16+,18+/m1/s1
InChIKeyGEUCRDDXHSAISU-OJCGOGTQSA-N
XLogP3.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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)-9-methoxy-10-(methoxymethoxy)-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one?
The IUPAC name of (3E,7E,9S,10S,11R,12Z)-9-methoxy-10-(methoxymethoxy)-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one (CID 11347903) is (3E,7E,9S,10S,11R,12Z)-9-methoxy-10-(methoxymethoxy)-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one.
What is the SMILES notation for (3E,7E,9S,10S,11R,12Z)-9-methoxy-10-(methoxymethoxy)-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one?
The canonical SMILES for (3E,7E,9S,10S,11R,12Z)-9-methoxy-10-(methoxymethoxy)-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one is COCO[C@H]1[C@H](C)/C=C(/C)COC(=O)/C=C/CC/C=C/[C@@H]1OC.
What is the InChIKey of (3E,7E,9S,10S,11R,12Z)-9-methoxy-10-(methoxymethoxy)-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one?
The InChIKey is GEUCRDDXHSAISU-OJCGOGTQSA-N. The full InChI is InChI=1S/C18H28O5/c1-14-11-15(2)18(23-13-20-3)16(21-4)9-7-5-6-8-10-17(19)22-12-14/h7-11,15-16,18H,5-6,12-13H2,1-4H3/b9-7+,10-8+,14-11-/t15-,16+,18+/m1/s1.
What are the key properties of (3E,7E,9S,10S,11R,12Z)-9-methoxy-10-(methoxymethoxy)-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one?
(3E,7E,9S,10S,11R,12Z)-9-methoxy-10-(methoxymethoxy)-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one has a molecular weight of 324.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E,9S,10S,11R,12Z)-9-methoxy-10-(methoxymethoxy)-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one is sourced from PubChem (CID 11347903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).