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

C11H16O3 — CID 19374536

IUPAC7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
SMILESCOC12CC(C)CCC1=C(C)C(=O)O2
InChIInChI=1S/C11H16O3/c1-7-4-5-9-8(2)10(12)14-11(9,6-7)13-3/h7H,4-6H2,1-3H3
InChIKeyTUUMBSKGOWBVLW-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.02
Rot. Bonds1

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

7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one (PubChem CID 19374536) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
PubChem CID19374536
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
SMILESCOC12CC(C)CCC1=C(C)C(=O)O2
InChIInChI=1S/C11H16O3/c1-7-4-5-9-8(2)10(12)14-11(9,6-7)13-3/h7H,4-6H2,1-3H3
InChIKeyTUUMBSKGOWBVLW-UHFFFAOYSA-N
XLogP2.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The IUPAC name of 7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one (CID 19374536) is 7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for 7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for 7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one is COC12CC(C)CCC1=C(C)C(=O)O2.
What is the InChIKey of 7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The InChIKey is TUUMBSKGOWBVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-4-5-9-8(2)10(12)14-11(9,6-7)13-3/h7H,4-6H2,1-3H3.
What are the key properties of 7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one has a molecular weight of 196.25 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 19374536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).