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

C11H16O3 — CID 10932369

IUPAC(3R,3aR,7aS)-3-methoxy-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCO[C@@H]1OC(=O)[C@H]2CC(C)=C(C)C[C@@H]12
InChIInChI=1S/C11H16O3/c1-6-4-8-9(5-7(6)2)11(13-3)14-10(8)12/h8-9,11H,4-5H2,1-3H3/t8-,9+,11+/m0/s1
InChIKeyLRFJJRDCOOEUPY-IQJOONFLSA-N
MW196.25 g/mol
LogP1.88
Rot. Bonds1

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

(3R,3aR,7aS)-3-methoxy-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 10932369) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3R,3aR,7aS)-3-methoxy-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aR,7aS)-3-methoxy-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID10932369
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3R,3aR,7aS)-3-methoxy-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCO[C@@H]1OC(=O)[C@H]2CC(C)=C(C)C[C@@H]12
InChIInChI=1S/C11H16O3/c1-6-4-8-9(5-7(6)2)11(13-3)14-10(8)12/h8-9,11H,4-5H2,1-3H3/t8-,9+,11+/m0/s1
InChIKeyLRFJJRDCOOEUPY-IQJOONFLSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,3aR,7aS)-3-methoxy-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one with MolForge

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Related Compounds

(3S,3aR,7aS)-3-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 12164544
(3R,3aR,7aS)-3-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 12164545
2(3H)-Furanone, 4,5-dihydro-5-methoxy-4-(2,3-dimethyl-2-buten-4-yl)-
CID 534670
3-Oxabicyclo[3.3.0]octan-2-one, 7-isopropylidene-4-methoxy-, trans-
CID 564659
(3aR,7aS)-3a,5,6-Trimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1(3H)-one
CID 71396871
methyl (1R,6R)-3,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate
CID 10491165
(3aS,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 12234956
(3aS,7aR)-5,6,7a-trimethyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 12259336
(3aR,7aR)-3a,5,6-Trimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1(3H)-one
CID 71396870
3-Hydroxy-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one
CID 130126180

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aS)-3-methoxy-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3R,3aR,7aS)-3-methoxy-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 10932369) is (3R,3aR,7aS)-3-methoxy-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aR,7aS)-3-methoxy-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3R,3aR,7aS)-3-methoxy-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is CO[C@@H]1OC(=O)[C@H]2CC(C)=C(C)C[C@@H]12.
What is the InChIKey of (3R,3aR,7aS)-3-methoxy-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is LRFJJRDCOOEUPY-IQJOONFLSA-N. The full InChI is InChI=1S/C11H16O3/c1-6-4-8-9(5-7(6)2)11(13-3)14-10(8)12/h8-9,11H,4-5H2,1-3H3/t8-,9+,11+/m0/s1.
What are the key properties of (3R,3aR,7aS)-3-methoxy-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3R,3aR,7aS)-3-methoxy-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 196.25 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aS)-3-methoxy-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 10932369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).