(1R,3S)-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

C15H14O3 — CID 15406676

IUPAC(1R,3S)-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESC[C@H]1CC2=C(C(=O)c3ccccc3C2=O)[C@@H](C)O1
InChIInChI=1S/C15H14O3/c1-8-7-12-13(9(2)18-8)15(17)11-6-4-3-5-10(11)14(12)16/h3-6,8-9H,7H2,1-2H3/t8-,9+/m0/s1
InChIKeyIQCSFOBYTJBFFN-DTWKUNHWSA-N
MW242.27 g/mol
LogP2.56
Rot. Bonds

About (1R,3S)-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

(1R,3S)-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (PubChem CID 15406676) has the molecular formula C15H14O3 and a molecular weight of 242.27 g/mol. Its IUPAC name is (1R,3S)-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.

Molecular Properties

Compound Name(1R,3S)-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
PubChem CID15406676
Molecular FormulaC15H14O3
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name(1R,3S)-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESC[C@H]1CC2=C(C(=O)c3ccccc3C2=O)[C@@H](C)O1
InChIInChI=1S/C15H14O3/c1-8-7-12-13(9(2)18-8)15(17)11-6-4-3-5-10(11)14(12)16/h3-6,8-9H,7H2,1-2H3/t8-,9+/m0/s1
InChIKeyIQCSFOBYTJBFFN-DTWKUNHWSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

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Pyranonaphthoquinone (PNQ) lactone, 11k
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Ethyl 3-(4-fluorobenzyl)-1,4-dioxo-1,4-dihydro-2-naphthalenecarboxylate
CID 755636
2H-Naphtho[2,3-b]pyran-5,10-dione
CID 13887389

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The IUPAC name of (1R,3S)-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (CID 15406676) is (1R,3S)-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.
What is the SMILES notation for (1R,3S)-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The canonical SMILES for (1R,3S)-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is C[C@H]1CC2=C(C(=O)c3ccccc3C2=O)[C@@H](C)O1.
What is the InChIKey of (1R,3S)-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The InChIKey is IQCSFOBYTJBFFN-DTWKUNHWSA-N. The full InChI is InChI=1S/C15H14O3/c1-8-7-12-13(9(2)18-8)15(17)11-6-4-3-5-10(11)14(12)16/h3-6,8-9H,7H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of (1R,3S)-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
(1R,3S)-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione has a molecular weight of 242.27 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is sourced from PubChem (CID 15406676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).