(2R,3aR,9bS)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione

C15H16O3 — CID 163048128

IUPAC(2R,3aR,9bS)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione
SMILESC[C@H]1O[C@@H]2c3ccccc3C(=O)C(=O)[C@@H]2C1(C)C
InChIInChI=1S/C15H16O3/c1-8-15(2,3)11-13(17)12(16)9-6-4-5-7-10(9)14(11)18-8/h4-8,11,14H,1-3H3/t8-,11+,14-/m1/s1
InChIKeyVICDYVFJMQPAHD-FDLBOYPASA-N
MW244.29 g/mol
LogP2.55
Rot. Bonds

About (2R,3aR,9bS)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione

(2R,3aR,9bS)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione (PubChem CID 163048128) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2R,3aR,9bS)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name(2R,3aR,9bS)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione
PubChem CID163048128
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(2R,3aR,9bS)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione
SMILESC[C@H]1O[C@@H]2c3ccccc3C(=O)C(=O)[C@@H]2C1(C)C
InChIInChI=1S/C15H16O3/c1-8-15(2,3)11-13(17)12(16)9-6-4-5-7-10(9)14(11)18-8/h4-8,11,14H,1-3H3/t8-,11+,14-/m1/s1
InChIKeyVICDYVFJMQPAHD-FDLBOYPASA-N
XLogP2.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2R,3aR,9bS)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione with MolForge

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Related Compounds

Cryptotanshinone
CID 160254
1,6,6-Trimethyl-1,2,6,7,8,9-hexahydrophenanthro(1,2-b)furan-10,11-dione
CID 496348
Q 22 2,3-Dihydro-2-(1-methylethenyl)naphtho(1,2-B)furan-4,5-dione
CID 4301570
(3R)-Dunnione, (rel)-
CID 53322969
Dunnione
CID 262097
2,2-dimethyl-3-propan-2-yloxy-3H-benzo[g][1]benzofuran-4,5-dione
CID 44627495
2,2-dimethyl-3-(2-methylpropoxy)-3H-benzo[g][1]benzofuran-4,5-dione
CID 44627496
3-cyclohexyloxy-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
CID 44627497
[(3aS,5aS,8S,9R,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-8-yl] 4-iodobenzoate
CID 137638077
[(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] benzoate
CID 166634268
2,3-Dimethyl-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
CID 9991360
2-Methyl-2,3-dihydrobenzo[g]benzofuran-4,5-dione
CID 11694202

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,9bS)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione?
The IUPAC name of (2R,3aR,9bS)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione (CID 163048128) is (2R,3aR,9bS)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for (2R,3aR,9bS)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for (2R,3aR,9bS)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione is C[C@H]1O[C@@H]2c3ccccc3C(=O)C(=O)[C@@H]2C1(C)C.
What is the InChIKey of (2R,3aR,9bS)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione?
The InChIKey is VICDYVFJMQPAHD-FDLBOYPASA-N. The full InChI is InChI=1S/C15H16O3/c1-8-15(2,3)11-13(17)12(16)9-6-4-5-7-10(9)14(11)18-8/h4-8,11,14H,1-3H3/t8-,11+,14-/m1/s1.
What are the key properties of (2R,3aR,9bS)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione?
(2R,3aR,9bS)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione has a molecular weight of 244.29 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,9bS)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 163048128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).