(2S,3aS,9bR)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione

C15H16O3 — CID 163048127

IUPAC(2S,3aS,9bR)-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-/m0/s1
InChIKeyVICDYVFJMQPAHD-UPLXVJCVSA-N
MW244.29 g/mol
LogP2.55
Rot. Bonds

About (2S,3aS,9bR)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione

(2S,3aS,9bR)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione (PubChem CID 163048127) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2S,3aS,9bR)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name(2S,3aS,9bR)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione
PubChem CID163048127
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(2S,3aS,9bR)-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-/m0/s1
InChIKeyVICDYVFJMQPAHD-UPLXVJCVSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,9bR)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione?
The IUPAC name of (2S,3aS,9bR)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione (CID 163048127) is (2S,3aS,9bR)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for (2S,3aS,9bR)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for (2S,3aS,9bR)-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 (2S,3aS,9bR)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione?
The InChIKey is VICDYVFJMQPAHD-UPLXVJCVSA-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-/m0/s1.
What are the key properties of (2S,3aS,9bR)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione?
(2S,3aS,9bR)-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 (2S,3aS,9bR)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 163048127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).