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

C10H14O2 — CID 102042255

IUPAC(3aS,7aS)-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESCC1=C(C)C[C@@H]2OC(=O)C[C@@H]2C1
InChIInChI=1S/C10H14O2/c1-6-3-8-5-10(11)12-9(8)4-7(6)2/h8-9H,3-5H2,1-2H3/t8-,9-/m0/s1
InChIKeyLJFHTPAUPWDJJF-IUCAKERBSA-N
MW166.22 g/mol
LogP2.05
Rot. Bonds

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

(3aS,7aS)-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one (PubChem CID 102042255) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3aS,7aS)-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7aS)-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one
PubChem CID102042255
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3aS,7aS)-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESCC1=C(C)C[C@@H]2OC(=O)C[C@@H]2C1
InChIInChI=1S/C10H14O2/c1-6-3-8-5-10(11)12-9(8)4-7(6)2/h8-9H,3-5H2,1-2H3/t8-,9-/m0/s1
InChIKeyLJFHTPAUPWDJJF-IUCAKERBSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11665410
3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one
CID 12654980
(9aR)-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one
CID 101268349
4-(4-propan-2-ylcyclohexyl)oxetan-2-one
CID 143582877
3,3a,4,5,7,7a-hexahydrothiopyrano[3,4-b]furan-2-one
CID 105431034
2,3,6,7-tetramethyl-1,4,4a,5,8,8a,9,9a,10,10a-decahydroanthracene
CID 14398334
3,4-dimethylbicyclo[4.1.0]hept-3-ene
CID 12651895
(3aR,6aS)-6-iodo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11207476
(3aS,4aR,9aS)-4a-methyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 146847241
2-methyl-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one
CID 89021487
(1R,5R,8R)-8-[(E)-2-methoxyethenyl]-2-oxabicyclo[3.2.1]octan-3-one
CID 134898119
(4R)-4-ethyloxetan-2-one
CID 14325240

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aS,7aS)-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one (CID 102042255) is (3aS,7aS)-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7aS)-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aS,7aS)-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one is CC1=C(C)C[C@@H]2OC(=O)C[C@@H]2C1.
What is the InChIKey of (3aS,7aS)-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one?
The InChIKey is LJFHTPAUPWDJJF-IUCAKERBSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-3-8-5-10(11)12-9(8)4-7(6)2/h8-9H,3-5H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (3aS,7aS)-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one?
(3aS,7aS)-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one has a molecular weight of 166.22 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 102042255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).