(3aR,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-8-one

C12H14O3 — CID 15091002

IUPAC(3aR,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-8-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@H]1OC=C[C@@H]21
InChIInChI=1S/C12H14O3/c1-12(2)5-8(13)10-7-3-4-14-11(7)15-9(10)6-12/h3-4,7,11H,5-6H2,1-2H3/t7-,11+/m0/s1
InChIKeyHRLNATCCIAHNAS-WRWORJQWSA-N
MW206.24 g/mol
LogP2.15
Rot. Bonds

About (3aR,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-8-one

(3aR,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-8-one (PubChem CID 15091002) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (3aR,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-8-one.

Molecular Properties

Compound Name(3aR,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-8-one
PubChem CID15091002
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(3aR,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-8-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@H]1OC=C[C@@H]21
InChIInChI=1S/C12H14O3/c1-12(2)5-8(13)10-7-3-4-14-11(7)15-9(10)6-12/h3-4,7,11H,5-6H2,1-2H3/t7-,11+/m0/s1
InChIKeyHRLNATCCIAHNAS-WRWORJQWSA-N
XLogP2.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,6-Dimethyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one
CID 13528642
2-Ethoxy-6,6-dimethyl-2,3,6,7-tetrahydro-1-benzofuran-4(5h)-one
CID 102239197
2-methoxy-2,6,6-trimethyl-5,7-dihydro-3H-1-benzofuran-4-one
CID 13720824
(2S,3R)-2-ethoxy-6,6-dimethyl-3-(trifluoromethyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 101761119
(3aR,8bS)-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-8-one
CID 10931993
2,3a,5,6,7,8b-hexahydro-1H-furo[2,3-b][1]benzofuran-8-one
CID 10954121
(3R,6aS)-4-tert-butyl-3-prop-2-enoxy-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 11287814
(3aS,8bR)-3a,6,6-trimethyl-2,5,7,8b-tetrahydro-1H-furo[2,3-b][1]benzofuran-8-one
CID 24812581
(6,6-Dimethyl-4-oxo-2,3,5,7-tetrahydro-1-benzofuran-2-yl) acetate
CID 15500978
1-[(1S,4R,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-8-yl]ethanone
CID 89041291
(6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate
CID 142730230
2-ethoxy-4-ethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-5-one
CID 170742889

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-8-one?
The IUPAC name of (3aR,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-8-one (CID 15091002) is (3aR,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-8-one.
What is the SMILES notation for (3aR,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-8-one?
The canonical SMILES for (3aR,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-8-one is CC1(C)CC(=O)C2=C(C1)O[C@H]1OC=C[C@@H]21.
What is the InChIKey of (3aR,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-8-one?
The InChIKey is HRLNATCCIAHNAS-WRWORJQWSA-N. The full InChI is InChI=1S/C12H14O3/c1-12(2)5-8(13)10-7-3-4-14-11(7)15-9(10)6-12/h3-4,7,11H,5-6H2,1-2H3/t7-,11+/m0/s1.
What are the key properties of (3aR,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-8-one?
(3aR,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-8-one has a molecular weight of 206.24 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-8-one is sourced from PubChem (CID 15091002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).