methyl (1S,4S,6R)-4-methyl-7-oxo-2,3,6-triphenylbicyclo[2.2.1]hept-2-ene-1-carboxylate

C28H24O3 — CID 10621442

IUPACmethyl (1S,4S,6R)-4-methyl-7-oxo-2,3,6-triphenylbicyclo[2.2.1]hept-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]12C(=O)[C@@](C)(C[C@@H]1c1ccccc1)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C28H24O3/c1-27-18-22(19-12-6-3-7-13-19)28(25(27)29,26(30)31-2)24(21-16-10-5-11-17-21)23(27)20-14-8-4-9-15-20/h3-17,22H,18H2,1-2H3/t22-,27+,28+/m1/s1
InChIKeyAGORGYKAKCLXJP-WWEDSPNTSA-N
MW408.50 g/mol
LogP5.53
Rot. Bonds4

About methyl (1S,4S,6R)-4-methyl-7-oxo-2,3,6-triphenylbicyclo[2.2.1]hept-2-ene-1-carboxylate

methyl (1S,4S,6R)-4-methyl-7-oxo-2,3,6-triphenylbicyclo[2.2.1]hept-2-ene-1-carboxylate (PubChem CID 10621442) has the molecular formula C28H24O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl (1S,4S,6R)-4-methyl-7-oxo-2,3,6-triphenylbicyclo[2.2.1]hept-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,6R)-4-methyl-7-oxo-2,3,6-triphenylbicyclo[2.2.1]hept-2-ene-1-carboxylate
PubChem CID10621442
Molecular FormulaC28H24O3
Molecular Weight408.50 g/mol
Exact Mass408.17
IUPAC Namemethyl (1S,4S,6R)-4-methyl-7-oxo-2,3,6-triphenylbicyclo[2.2.1]hept-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]12C(=O)[C@@](C)(C[C@@H]1c1ccccc1)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C28H24O3/c1-27-18-22(19-12-6-3-7-13-19)28(25(27)29,26(30)31-2)24(21-16-10-5-11-17-21)23(27)20-14-8-4-9-15-20/h3-17,22H,18H2,1-2H3/t22-,27+,28+/m1/s1
InChIKeyAGORGYKAKCLXJP-WWEDSPNTSA-N
XLogP5.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl (1S,4S,6R)-4-methyl-7-oxo-2,3,6-triphenylbicyclo[2.2.1]hept-2-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,6R)-4-methyl-7-oxo-2,3,6-triphenylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,4S,6R)-4-methyl-7-oxo-2,3,6-triphenylbicyclo[2.2.1]hept-2-ene-1-carboxylate (CID 10621442) is methyl (1S,4S,6R)-4-methyl-7-oxo-2,3,6-triphenylbicyclo[2.2.1]hept-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,4S,6R)-4-methyl-7-oxo-2,3,6-triphenylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,4S,6R)-4-methyl-7-oxo-2,3,6-triphenylbicyclo[2.2.1]hept-2-ene-1-carboxylate is COC(=O)[C@@]12C(=O)[C@@](C)(C[C@@H]1c1ccccc1)C(c1ccccc1)=C2c1ccccc1.
What is the InChIKey of methyl (1S,4S,6R)-4-methyl-7-oxo-2,3,6-triphenylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
The InChIKey is AGORGYKAKCLXJP-WWEDSPNTSA-N. The full InChI is InChI=1S/C28H24O3/c1-27-18-22(19-12-6-3-7-13-19)28(25(27)29,26(30)31-2)24(21-16-10-5-11-17-21)23(27)20-14-8-4-9-15-20/h3-17,22H,18H2,1-2H3/t22-,27+,28+/m1/s1.
What are the key properties of methyl (1S,4S,6R)-4-methyl-7-oxo-2,3,6-triphenylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
methyl (1S,4S,6R)-4-methyl-7-oxo-2,3,6-triphenylbicyclo[2.2.1]hept-2-ene-1-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,6R)-4-methyl-7-oxo-2,3,6-triphenylbicyclo[2.2.1]hept-2-ene-1-carboxylate is sourced from PubChem (CID 10621442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).