(6R,7aR)-7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one

C11H16O3 — CID 86575058

IUPAC(6R,7aR)-7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
SMILESCO[C@@]12C[C@H](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/t7-,11-/m1/s1
InChIKeyTUUMBSKGOWBVLW-RDDDGLTNSA-N
MW196.25 g/mol
LogP2.02
Rot. Bonds1

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

(6R,7aR)-7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one (PubChem CID 86575058) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (6R,7aR)-7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(6R,7aR)-7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
PubChem CID86575058
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(6R,7aR)-7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
SMILESCO[C@@]12C[C@H](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/t7-,11-/m1/s1
InChIKeyTUUMBSKGOWBVLW-RDDDGLTNSA-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 (6R,7aR)-7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (6R,7aR)-7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one (CID 86575058) is (6R,7aR)-7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (6R,7aR)-7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (6R,7aR)-7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one is CO[C@@]12C[C@H](C)CCC1=C(C)C(=O)O2.
What is the InChIKey of (6R,7aR)-7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The InChIKey is TUUMBSKGOWBVLW-RDDDGLTNSA-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/t7-,11-/m1/s1.
What are the key properties of (6R,7aR)-7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
(6R,7aR)-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 (6R,7aR)-7a-methoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 86575058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).