[(3Z,5R,6S,8E)-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-6-yl] acetate

C18H28O5 — CID 67992699

IUPAC[(3Z,5R,6S,8E)-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-6-yl] acetate
SMILESCOC1/C=C/CCCCC(=O)OC/C(C)=C\[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C18H28O5/c1-13-11-14(2)18(23-15(3)19)16(21-4)9-7-5-6-8-10-17(20)22-12-13/h7,9,11,14,16,18H,5-6,8,10,12H2,1-4H3/b9-7+,13-11-/t14-,16?,18+/m1/s1
InChIKeyWFPVEIRUOXVMMH-YIJBLTSUSA-N
MW324.42 g/mol
LogP3.19
Rot. Bonds2

About [(3Z,5R,6S,8E)-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-6-yl] acetate

[(3Z,5R,6S,8E)-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-6-yl] acetate (PubChem CID 67992699) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is [(3Z,5R,6S,8E)-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-6-yl] acetate.

Molecular Properties

Compound Name[(3Z,5R,6S,8E)-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-6-yl] acetate
PubChem CID67992699
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name[(3Z,5R,6S,8E)-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-6-yl] acetate
SMILESCOC1/C=C/CCCCC(=O)OC/C(C)=C\[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C18H28O5/c1-13-11-14(2)18(23-15(3)19)16(21-4)9-7-5-6-8-10-17(20)22-12-13/h7,9,11,14,16,18H,5-6,8,10,12H2,1-4H3/b9-7+,13-11-/t14-,16?,18+/m1/s1
InChIKeyWFPVEIRUOXVMMH-YIJBLTSUSA-N
XLogP3.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,5R,6S,8E)-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-6-yl] acetate?
The IUPAC name of [(3Z,5R,6S,8E)-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-6-yl] acetate (CID 67992699) is [(3Z,5R,6S,8E)-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-6-yl] acetate.
What is the SMILES notation for [(3Z,5R,6S,8E)-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-6-yl] acetate?
The canonical SMILES for [(3Z,5R,6S,8E)-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-6-yl] acetate is COC1/C=C/CCCCC(=O)OC/C(C)=C\[C@@H](C)[C@@H]1OC(C)=O.
What is the InChIKey of [(3Z,5R,6S,8E)-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-6-yl] acetate?
The InChIKey is WFPVEIRUOXVMMH-YIJBLTSUSA-N. The full InChI is InChI=1S/C18H28O5/c1-13-11-14(2)18(23-15(3)19)16(21-4)9-7-5-6-8-10-17(20)22-12-13/h7,9,11,14,16,18H,5-6,8,10,12H2,1-4H3/b9-7+,13-11-/t14-,16?,18+/m1/s1.
What are the key properties of [(3Z,5R,6S,8E)-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-6-yl] acetate?
[(3Z,5R,6S,8E)-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-6-yl] acetate has a molecular weight of 324.42 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5R,6S,8E)-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-6-yl] acetate is sourced from PubChem (CID 67992699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).