5-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

C10H16O3 — CID 174434464

IUPAC5-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCCOC1CCC2C(=O)OCC2C1
InChIInChI=1S/C10H16O3/c1-2-12-8-3-4-9-7(5-8)6-13-10(9)11/h7-9H,2-6H2,1H3
InChIKeyYJISTODMINNFON-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.36
Rot. Bonds2

About 5-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

5-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 174434464) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 5-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID174434464
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name5-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCCOC1CCC2C(=O)OCC2C1
InChIInChI=1S/C10H16O3/c1-2-12-8-3-4-9-7(5-8)6-13-10(9)11/h7-9H,2-6H2,1H3
InChIKeyYJISTODMINNFON-UHFFFAOYSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of 5-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 174434464) is 5-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 5-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is CCOC1CCC2C(=O)OCC2C1.
What is the InChIKey of 5-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is YJISTODMINNFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-2-12-8-3-4-9-7(5-8)6-13-10(9)11/h7-9H,2-6H2,1H3.
What are the key properties of 5-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
5-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 184.23 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 174434464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).