(4aR,12bR)-4-methyl-4a,12b-dihydro-1H-triphenylen-2-one

C19H16O — CID 10083963

IUPAC(4aR,12bR)-4-methyl-4a,12b-dihydro-1H-triphenylen-2-one
SMILESCC1=CC(=O)C[C@H]2c3ccccc3-c3ccccc3[C@@H]12
InChIInChI=1S/C19H16O/c1-12-10-13(20)11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(12)18/h2-10,18-19H,11H2,1H3/t18-,19+/m0/s1
InChIKeyJKRKRKGBTFZSCN-RBUKOAKNSA-N
MW260.34 g/mol
LogP4.45
Rot. Bonds

About (4aR,12bR)-4-methyl-4a,12b-dihydro-1H-triphenylen-2-one

(4aR,12bR)-4-methyl-4a,12b-dihydro-1H-triphenylen-2-one (PubChem CID 10083963) has the molecular formula C19H16O and a molecular weight of 260.34 g/mol. Its IUPAC name is (4aR,12bR)-4-methyl-4a,12b-dihydro-1H-triphenylen-2-one.

Molecular Properties

Compound Name(4aR,12bR)-4-methyl-4a,12b-dihydro-1H-triphenylen-2-one
PubChem CID10083963
Molecular FormulaC19H16O
Molecular Weight260.34 g/mol
Exact Mass260.12
IUPAC Name(4aR,12bR)-4-methyl-4a,12b-dihydro-1H-triphenylen-2-one
SMILESCC1=CC(=O)C[C@H]2c3ccccc3-c3ccccc3[C@@H]12
InChIInChI=1S/C19H16O/c1-12-10-13(20)11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(12)18/h2-10,18-19H,11H2,1H3/t18-,19+/m0/s1
InChIKeyJKRKRKGBTFZSCN-RBUKOAKNSA-N
XLogP4.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aR,12bR)-4-methyl-4a,12b-dihydro-1H-triphenylen-2-one?
The IUPAC name of (4aR,12bR)-4-methyl-4a,12b-dihydro-1H-triphenylen-2-one (CID 10083963) is (4aR,12bR)-4-methyl-4a,12b-dihydro-1H-triphenylen-2-one.
What is the SMILES notation for (4aR,12bR)-4-methyl-4a,12b-dihydro-1H-triphenylen-2-one?
The canonical SMILES for (4aR,12bR)-4-methyl-4a,12b-dihydro-1H-triphenylen-2-one is CC1=CC(=O)C[C@H]2c3ccccc3-c3ccccc3[C@@H]12.
What is the InChIKey of (4aR,12bR)-4-methyl-4a,12b-dihydro-1H-triphenylen-2-one?
The InChIKey is JKRKRKGBTFZSCN-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H16O/c1-12-10-13(20)11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(12)18/h2-10,18-19H,11H2,1H3/t18-,19+/m0/s1.
What are the key properties of (4aR,12bR)-4-methyl-4a,12b-dihydro-1H-triphenylen-2-one?
(4aR,12bR)-4-methyl-4a,12b-dihydro-1H-triphenylen-2-one has a molecular weight of 260.34 g/mol, XLogP of 4.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,12bR)-4-methyl-4a,12b-dihydro-1H-triphenylen-2-one is sourced from PubChem (CID 10083963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).