4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one

C10H16O5 — CID 15144049

IUPAC4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one
SMILESCOC1(OC)CCC(O)C2COC(=O)C21
InChIInChI=1S/C10H16O5/c1-13-10(14-2)4-3-7(11)6-5-15-9(12)8(6)10/h6-8,11H,3-5H2,1-2H3
InChIKeyUXLRYWRXBLYBKK-UHFFFAOYSA-N
MW216.23 g/mol
LogP-0.08
Rot. Bonds2

About 4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one

4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one (PubChem CID 15144049) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one
PubChem CID15144049
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one
SMILESCOC1(OC)CCC(O)C2COC(=O)C21
InChIInChI=1S/C10H16O5/c1-13-10(14-2)4-3-7(11)6-5-15-9(12)8(6)10/h6-8,11H,3-5H2,1-2H3
InChIKeyUXLRYWRXBLYBKK-UHFFFAOYSA-N
XLogP-0.08
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one?
The IUPAC name of 4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one (CID 15144049) is 4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for 4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one?
The canonical SMILES for 4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one is COC1(OC)CCC(O)C2COC(=O)C21.
What is the InChIKey of 4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one?
The InChIKey is UXLRYWRXBLYBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-13-10(14-2)4-3-7(11)6-5-15-9(12)8(6)10/h6-8,11H,3-5H2,1-2H3.
What are the key properties of 4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one?
4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one has a molecular weight of 216.23 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7,7-dimethoxy-3,3a,4,5,6,7a-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 15144049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).