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

C10H16O3 — CID 169324307

IUPAC7-hydroxy-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESCC1CCC2C(C)C(=O)OC2C1O
InChIInChI=1S/C10H16O3/c1-5-3-4-7-6(2)10(12)13-9(7)8(5)11/h5-9,11H,3-4H2,1-2H3
InChIKeyMYLRLGKXKBQETN-UHFFFAOYSA-N
MW184.23 g/mol
LogP0.95
Rot. Bonds

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

7-hydroxy-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (PubChem CID 169324307) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 7-hydroxy-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name7-hydroxy-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
PubChem CID169324307
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name7-hydroxy-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESCC1CCC2C(C)C(=O)OC2C1O
InChIInChI=1S/C10H16O3/c1-5-3-4-7-6(2)10(12)13-9(7)8(5)11/h5-9,11H,3-4H2,1-2H3
InChIKeyMYLRLGKXKBQETN-UHFFFAOYSA-N
XLogP0.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The IUPAC name of 7-hydroxy-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (CID 169324307) is 7-hydroxy-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for 7-hydroxy-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The canonical SMILES for 7-hydroxy-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is CC1CCC2C(C)C(=O)OC2C1O.
What is the InChIKey of 7-hydroxy-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The InChIKey is MYLRLGKXKBQETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-3-4-7-6(2)10(12)13-9(7)8(5)11/h5-9,11H,3-4H2,1-2H3.
What are the key properties of 7-hydroxy-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
7-hydroxy-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one has a molecular weight of 184.23 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 169324307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).