(3aR,7aR)-4,4,7a-trimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2,5-dione

C11H16O3 — CID 11769424

IUPAC(3aR,7aR)-4,4,7a-trimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2,5-dione
SMILESCC1(C)C(=O)CC[C@@]2(C)OC(=O)C[C@H]12
InChIInChI=1S/C11H16O3/c1-10(2)7-6-9(13)14-11(7,3)5-4-8(10)12/h7H,4-6H2,1-3H3/t7-,11-/m1/s1
InChIKeyCHHVZBUCCTVVRP-RDDDGLTNSA-N
MW196.25 g/mol
LogP1.70
Rot. Bonds

About (3aR,7aR)-4,4,7a-trimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2,5-dione

(3aR,7aR)-4,4,7a-trimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2,5-dione (PubChem CID 11769424) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3aR,7aR)-4,4,7a-trimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2,5-dione.

Molecular Properties

Compound Name(3aR,7aR)-4,4,7a-trimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2,5-dione
PubChem CID11769424
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3aR,7aR)-4,4,7a-trimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2,5-dione
SMILESCC1(C)C(=O)CC[C@@]2(C)OC(=O)C[C@H]12
InChIInChI=1S/C11H16O3/c1-10(2)7-6-9(13)14-11(7,3)5-4-8(10)12/h7H,4-6H2,1-3H3/t7-,11-/m1/s1
InChIKeyCHHVZBUCCTVVRP-RDDDGLTNSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,7aR)-4,4,7a-trimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2,5-dione 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

Tetrahydroactinidiolide
CID 536454
Tert-butyl 2,2-dimethyl-4-oxocyclohexane-1-carboxylate
CID 132270470
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9b-hexahydro-1H-benzo[e][1]benzofuran-2,9-dione
CID 53497332
(5S,6S,9R)-9-methyl-6-propan-2-yl-1-oxaspiro[4.5]decan-2-one
CID 11252812
(3aS,7aS)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
CID 12440745
(3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2,7-dione
CID 12993405
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,7,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2,8-dione
CID 14446984
2(3H)-Benzofuranone, hexahydro-3a,7a-dimethyl-, cis-
CID 91697772
Naphtho[2,1-b]furan-2,8-dione, decahydro-3a,6,6,9a-tetramethyl-, (3aR,5aS,9aS,9bR)-
CID 549283
(3R,3aS,6R,7aS)-3,6-dimethyl-7-(3-oxobutyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 101224066
(2R,6R)-1-methyl-3-oxatricyclo[5.2.2.02,6]undecane-4,8-dione
CID 101808273
(3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
CID 132821118

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4,4,7a-trimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2,5-dione?
The IUPAC name of (3aR,7aR)-4,4,7a-trimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2,5-dione (CID 11769424) is (3aR,7aR)-4,4,7a-trimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2,5-dione.
What is the SMILES notation for (3aR,7aR)-4,4,7a-trimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2,5-dione?
The canonical SMILES for (3aR,7aR)-4,4,7a-trimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2,5-dione is CC1(C)C(=O)CC[C@@]2(C)OC(=O)C[C@H]12.
What is the InChIKey of (3aR,7aR)-4,4,7a-trimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2,5-dione?
The InChIKey is CHHVZBUCCTVVRP-RDDDGLTNSA-N. The full InChI is InChI=1S/C11H16O3/c1-10(2)7-6-9(13)14-11(7,3)5-4-8(10)12/h7H,4-6H2,1-3H3/t7-,11-/m1/s1.
What are the key properties of (3aR,7aR)-4,4,7a-trimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2,5-dione?
(3aR,7aR)-4,4,7a-trimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2,5-dione has a molecular weight of 196.25 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4,4,7a-trimethyl-3,3a,6,7-tetrahydro-1-benzofuran-2,5-dione is sourced from PubChem (CID 11769424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).