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

C10H14O2 — CID 11084246

IUPAC(3S,3aS,7aS)-3,5-dimethyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESCC1=C[C@@H]2[C@H](CC1)OC(=O)[C@H]2C
InChIInChI=1S/C10H14O2/c1-6-3-4-9-8(5-6)7(2)10(11)12-9/h5,7-9H,3-4H2,1-2H3/t7-,8-,9-/m0/s1
InChIKeyDVUZNZNUVMDZMX-CIUDSAMLSA-N
MW166.22 g/mol
LogP1.90
Rot. Bonds

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

(3S,3aS,7aS)-3,5-dimethyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one (PubChem CID 11084246) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3S,3aS,7aS)-3,5-dimethyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,7aS)-3,5-dimethyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
PubChem CID11084246
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3S,3aS,7aS)-3,5-dimethyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESCC1=C[C@@H]2[C@H](CC1)OC(=O)[C@H]2C
InChIInChI=1S/C10H14O2/c1-6-3-4-9-8(5-6)7(2)10(11)12-9/h5,7-9H,3-4H2,1-2H3/t7-,8-,9-/m0/s1
InChIKeyDVUZNZNUVMDZMX-CIUDSAMLSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

2(3H)-Benzofuranone, 3a,4,5,7a-tetrahydro-3,6-dimethyl-
CID 6427076
Leukomisin
CID 167683
Wine lactone
CID 10820954
Sedanolide
CID 5018391
Cnidilide
CID 160710
3,6,9-Trimethyl-3,3A,4,5,9A,9B-Hexahydroazuleno(4,5-B)Furan-2,7-Dione
CID 291264
(3S,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 6475829
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-(4-methyl-3-penten-1-yl)-
CID 122486
Hydroxypelenolide
CID 131752028
Neocnidilide
CID 3083857
(3R,3aR,7S,8aS)-3,7-dimethyl-6-(3-oxobutyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 102292141
Trans-eldanolide
CID 11008321

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aS)-3,5-dimethyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3S,3aS,7aS)-3,5-dimethyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one (CID 11084246) is (3S,3aS,7aS)-3,5-dimethyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3S,3aS,7aS)-3,5-dimethyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3S,3aS,7aS)-3,5-dimethyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one is CC1=C[C@@H]2[C@H](CC1)OC(=O)[C@H]2C.
What is the InChIKey of (3S,3aS,7aS)-3,5-dimethyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one?
The InChIKey is DVUZNZNUVMDZMX-CIUDSAMLSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-3-4-9-8(5-6)7(2)10(11)12-9/h5,7-9H,3-4H2,1-2H3/t7-,8-,9-/m0/s1.
What are the key properties of (3S,3aS,7aS)-3,5-dimethyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one?
(3S,3aS,7aS)-3,5-dimethyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aS)-3,5-dimethyl-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 11084246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).