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

C9H14O3 — CID 123222610

IUPAC3-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
SMILESCC1(O)OC(=O)C2CCCCC21
InChIInChI=1S/C9H14O3/c1-9(11)7-5-3-2-4-6(7)8(10)12-9/h6-7,11H,2-5H2,1H3
InChIKeyKGHWNWIVQCXFHS-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.06
Rot. Bonds

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

3-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one (PubChem CID 123222610) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name3-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
PubChem CID123222610
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
SMILESCC1(O)OC(=O)C2CCCCC21
InChIInChI=1S/C9H14O3/c1-9(11)7-5-3-2-4-6(7)8(10)12-9/h6-7,11H,2-5H2,1H3
InChIKeyKGHWNWIVQCXFHS-UHFFFAOYSA-N
XLogP1.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one?
The IUPAC name of 3-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one (CID 123222610) is 3-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for 3-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one?
The canonical SMILES for 3-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one is CC1(O)OC(=O)C2CCCCC21.
What is the InChIKey of 3-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one?
The InChIKey is KGHWNWIVQCXFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(11)7-5-3-2-4-6(7)8(10)12-9/h6-7,11H,2-5H2,1H3.
What are the key properties of 3-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one?
3-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one has a molecular weight of 170.21 g/mol, XLogP of 1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 123222610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).