(1R,6R)-1,4-dimethyl-8,8-diphenylbicyclo[4.2.0]oct-3-ene-2,5-dione

C22H20O2 — CID 101414819

IUPAC(1R,6R)-1,4-dimethyl-8,8-diphenylbicyclo[4.2.0]oct-3-ene-2,5-dione
SMILESCC1=CC(=O)[C@]2(C)[C@@H](CC2(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C22H20O2/c1-15-13-19(23)21(2)18(20(15)24)14-22(21,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,18H,14H2,1-2H3/t18-,21-/m0/s1
InChIKeyPPGPITRNOKZHPV-RXVVDRJESA-N
MW316.40 g/mol
LogP4.10
Rot. Bonds2

About (1R,6R)-1,4-dimethyl-8,8-diphenylbicyclo[4.2.0]oct-3-ene-2,5-dione

(1R,6R)-1,4-dimethyl-8,8-diphenylbicyclo[4.2.0]oct-3-ene-2,5-dione (PubChem CID 101414819) has the molecular formula C22H20O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is (1R,6R)-1,4-dimethyl-8,8-diphenylbicyclo[4.2.0]oct-3-ene-2,5-dione.

Molecular Properties

Compound Name(1R,6R)-1,4-dimethyl-8,8-diphenylbicyclo[4.2.0]oct-3-ene-2,5-dione
PubChem CID101414819
Molecular FormulaC22H20O2
Molecular Weight316.40 g/mol
Exact Mass316.15
IUPAC Name(1R,6R)-1,4-dimethyl-8,8-diphenylbicyclo[4.2.0]oct-3-ene-2,5-dione
SMILESCC1=CC(=O)[C@]2(C)[C@@H](CC2(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C22H20O2/c1-15-13-19(23)21(2)18(20(15)24)14-22(21,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,18H,14H2,1-2H3/t18-,21-/m0/s1
InChIKeyPPGPITRNOKZHPV-RXVVDRJESA-N
XLogP4.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,6R)-1,4-dimethyl-8,8-diphenylbicyclo[4.2.0]oct-3-ene-2,5-dione?
The IUPAC name of (1R,6R)-1,4-dimethyl-8,8-diphenylbicyclo[4.2.0]oct-3-ene-2,5-dione (CID 101414819) is (1R,6R)-1,4-dimethyl-8,8-diphenylbicyclo[4.2.0]oct-3-ene-2,5-dione.
What is the SMILES notation for (1R,6R)-1,4-dimethyl-8,8-diphenylbicyclo[4.2.0]oct-3-ene-2,5-dione?
The canonical SMILES for (1R,6R)-1,4-dimethyl-8,8-diphenylbicyclo[4.2.0]oct-3-ene-2,5-dione is CC1=CC(=O)[C@]2(C)[C@@H](CC2(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of (1R,6R)-1,4-dimethyl-8,8-diphenylbicyclo[4.2.0]oct-3-ene-2,5-dione?
The InChIKey is PPGPITRNOKZHPV-RXVVDRJESA-N. The full InChI is InChI=1S/C22H20O2/c1-15-13-19(23)21(2)18(20(15)24)14-22(21,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,18H,14H2,1-2H3/t18-,21-/m0/s1.
What are the key properties of (1R,6R)-1,4-dimethyl-8,8-diphenylbicyclo[4.2.0]oct-3-ene-2,5-dione?
(1R,6R)-1,4-dimethyl-8,8-diphenylbicyclo[4.2.0]oct-3-ene-2,5-dione has a molecular weight of 316.40 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-1,4-dimethyl-8,8-diphenylbicyclo[4.2.0]oct-3-ene-2,5-dione is sourced from PubChem (CID 101414819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).