(5E)-4,7,8-trimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one

C13H22O5 — CID 88500562

IUPAC(5E)-4,7,8-trimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCOC1/C=C/C(OC)C(OC)CC(=O)OC(C)C1
InChIInChI=1S/C13H22O5/c1-9-7-10(15-2)5-6-11(16-3)12(17-4)8-13(14)18-9/h5-6,9-12H,7-8H2,1-4H3/b6-5+
InChIKeyCVNWBVIZWOJQDN-AATRIKPKSA-N
MW258.31 g/mol
LogP1.31
Rot. Bonds3

About (5E)-4,7,8-trimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one

(5E)-4,7,8-trimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 88500562) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (5E)-4,7,8-trimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(5E)-4,7,8-trimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID88500562
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(5E)-4,7,8-trimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCOC1/C=C/C(OC)C(OC)CC(=O)OC(C)C1
InChIInChI=1S/C13H22O5/c1-9-7-10(15-2)5-6-11(16-3)12(17-4)8-13(14)18-9/h5-6,9-12H,7-8H2,1-4H3/b6-5+
InChIKeyCVNWBVIZWOJQDN-AATRIKPKSA-N
XLogP1.31
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.31
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 (5E)-4,7,8-trimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (5E)-4,7,8-trimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 88500562) is (5E)-4,7,8-trimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (5E)-4,7,8-trimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (5E)-4,7,8-trimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one is COC1/C=C/C(OC)C(OC)CC(=O)OC(C)C1.
What is the InChIKey of (5E)-4,7,8-trimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is CVNWBVIZWOJQDN-AATRIKPKSA-N. The full InChI is InChI=1S/C13H22O5/c1-9-7-10(15-2)5-6-11(16-3)12(17-4)8-13(14)18-9/h5-6,9-12H,7-8H2,1-4H3/b6-5+.
What are the key properties of (5E)-4,7,8-trimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
(5E)-4,7,8-trimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one has a molecular weight of 258.31 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4,7,8-trimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 88500562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).