(1S,6S)-1,4-dimethyl-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione

C21H18O2 — CID 101190783

IUPAC(1S,6S)-1,4-dimethyl-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=CC(=O)[C@@]2(C)[C@@H](C1=O)C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18O2/c1-14-13-17(22)20(2)19(18(14)23)21(20,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-13,19H,1-2H3/t19-,20+/m1/s1
InChIKeyJYOFAVBOVZVKOK-UXHICEINSA-N
MW302.37 g/mol
LogP3.71
Rot. Bonds2

About (1S,6S)-1,4-dimethyl-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione

(1S,6S)-1,4-dimethyl-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 101190783) has the molecular formula C21H18O2 and a molecular weight of 302.37 g/mol. Its IUPAC name is (1S,6S)-1,4-dimethyl-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name(1S,6S)-1,4-dimethyl-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID101190783
Molecular FormulaC21H18O2
Molecular Weight302.37 g/mol
Exact Mass302.13
IUPAC Name(1S,6S)-1,4-dimethyl-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=CC(=O)[C@@]2(C)[C@@H](C1=O)C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18O2/c1-14-13-17(22)20(2)19(18(14)23)21(20,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-13,19H,1-2H3/t19-,20+/m1/s1
InChIKeyJYOFAVBOVZVKOK-UXHICEINSA-N
XLogP3.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-1,4-dimethyl-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of (1S,6S)-1,4-dimethyl-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione (CID 101190783) is (1S,6S)-1,4-dimethyl-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for (1S,6S)-1,4-dimethyl-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for (1S,6S)-1,4-dimethyl-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione is CC1=CC(=O)[C@@]2(C)[C@@H](C1=O)C2(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,6S)-1,4-dimethyl-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is JYOFAVBOVZVKOK-UXHICEINSA-N. The full InChI is InChI=1S/C21H18O2/c1-14-13-17(22)20(2)19(18(14)23)21(20,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-13,19H,1-2H3/t19-,20+/m1/s1.
What are the key properties of (1S,6S)-1,4-dimethyl-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione?
(1S,6S)-1,4-dimethyl-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 302.37 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-1,4-dimethyl-7,7-diphenylbicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 101190783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).