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

C12H20O5 — CID 88500893

IUPAC(5E)-8-hydroxy-4,7-dimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCOC1/C=C/C(OC)C(O)CC(=O)OC(C)C1
InChIInChI=1S/C12H20O5/c1-8-6-9(15-2)4-5-11(16-3)10(13)7-12(14)17-8/h4-5,8-11,13H,6-7H2,1-3H3/b5-4+
InChIKeyUFTJZVCPLRSSKL-SNAWJCMRSA-N
MW244.29 g/mol
LogP0.66
Rot. Bonds2

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

(5E)-8-hydroxy-4,7-dimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 88500893) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (5E)-8-hydroxy-4,7-dimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(5E)-8-hydroxy-4,7-dimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID88500893
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(5E)-8-hydroxy-4,7-dimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCOC1/C=C/C(OC)C(O)CC(=O)OC(C)C1
InChIInChI=1S/C12H20O5/c1-8-6-9(15-2)4-5-11(16-3)10(13)7-12(14)17-8/h4-5,8-11,13H,6-7H2,1-3H3/b5-4+
InChIKeyUFTJZVCPLRSSKL-SNAWJCMRSA-N
XLogP0.66
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.66
H-Bond Donors ≤ 51
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)-8-hydroxy-4,7-dimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (5E)-8-hydroxy-4,7-dimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 88500893) is (5E)-8-hydroxy-4,7-dimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (5E)-8-hydroxy-4,7-dimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (5E)-8-hydroxy-4,7-dimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one is COC1/C=C/C(OC)C(O)CC(=O)OC(C)C1.
What is the InChIKey of (5E)-8-hydroxy-4,7-dimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is UFTJZVCPLRSSKL-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H20O5/c1-8-6-9(15-2)4-5-11(16-3)10(13)7-12(14)17-8/h4-5,8-11,13H,6-7H2,1-3H3/b5-4+.
What are the key properties of (5E)-8-hydroxy-4,7-dimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
(5E)-8-hydroxy-4,7-dimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one has a molecular weight of 244.29 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-8-hydroxy-4,7-dimethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 88500893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).