7a-hydroxy-3,6-dimethyl-1,5,6,7-tetrahydro-2-benzofuran-4-one

C10H14O3 — CID 70537604

IUPAC7a-hydroxy-3,6-dimethyl-1,5,6,7-tetrahydro-2-benzofuran-4-one
SMILESCC1=C2C(=O)CC(C)CC2(O)CO1
InChIInChI=1S/C10H14O3/c1-6-3-8(11)9-7(2)13-5-10(9,12)4-6/h6,12H,3-5H2,1-2H3
InChIKeyAKGFXSOTGNUBHL-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.02
Rot. Bonds

About 7a-hydroxy-3,6-dimethyl-1,5,6,7-tetrahydro-2-benzofuran-4-one

7a-hydroxy-3,6-dimethyl-1,5,6,7-tetrahydro-2-benzofuran-4-one (PubChem CID 70537604) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 7a-hydroxy-3,6-dimethyl-1,5,6,7-tetrahydro-2-benzofuran-4-one.

Molecular Properties

Compound Name7a-hydroxy-3,6-dimethyl-1,5,6,7-tetrahydro-2-benzofuran-4-one
PubChem CID70537604
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name7a-hydroxy-3,6-dimethyl-1,5,6,7-tetrahydro-2-benzofuran-4-one
SMILESCC1=C2C(=O)CC(C)CC2(O)CO1
InChIInChI=1S/C10H14O3/c1-6-3-8(11)9-7(2)13-5-10(9,12)4-6/h6,12H,3-5H2,1-2H3
InChIKeyAKGFXSOTGNUBHL-UHFFFAOYSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7a-hydroxy-3,6-dimethyl-1,5,6,7-tetrahydro-2-benzofuran-4-one?
The IUPAC name of 7a-hydroxy-3,6-dimethyl-1,5,6,7-tetrahydro-2-benzofuran-4-one (CID 70537604) is 7a-hydroxy-3,6-dimethyl-1,5,6,7-tetrahydro-2-benzofuran-4-one.
What is the SMILES notation for 7a-hydroxy-3,6-dimethyl-1,5,6,7-tetrahydro-2-benzofuran-4-one?
The canonical SMILES for 7a-hydroxy-3,6-dimethyl-1,5,6,7-tetrahydro-2-benzofuran-4-one is CC1=C2C(=O)CC(C)CC2(O)CO1.
What is the InChIKey of 7a-hydroxy-3,6-dimethyl-1,5,6,7-tetrahydro-2-benzofuran-4-one?
The InChIKey is AKGFXSOTGNUBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-3-8(11)9-7(2)13-5-10(9,12)4-6/h6,12H,3-5H2,1-2H3.
What are the key properties of 7a-hydroxy-3,6-dimethyl-1,5,6,7-tetrahydro-2-benzofuran-4-one?
7a-hydroxy-3,6-dimethyl-1,5,6,7-tetrahydro-2-benzofuran-4-one has a molecular weight of 182.22 g/mol, XLogP of 1.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-hydroxy-3,6-dimethyl-1,5,6,7-tetrahydro-2-benzofuran-4-one is sourced from PubChem (CID 70537604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).