tert-butyl (1R,2R,6R,7R)-5-benzhydrylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate

C29H30O4 — CID 135033592

IUPACtert-butyl (1R,2R,6R,7R)-5-benzhydrylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@]12O[C@](C)(CCC1=O)[C@H]1C(=C(c3ccccc3)c3ccccc3)C=C[C@H]12
InChIInChI=1S/C29H30O4/c1-27(2,3)32-26(31)29-22-16-15-21(25(22)28(4,33-29)18-17-23(29)30)24(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-16,22,25H,17-18H2,1-4H3/t22-,25+,28-,29-/m1/s1
InChIKeyIMMXQVJVGRTFNI-NUVJPRFLSA-N
MW442.56 g/mol
LogP5.52
Rot. Bonds3

About tert-butyl (1R,2R,6R,7R)-5-benzhydrylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate

tert-butyl (1R,2R,6R,7R)-5-benzhydrylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate (PubChem CID 135033592) has the molecular formula C29H30O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is tert-butyl (1R,2R,6R,7R)-5-benzhydrylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,6R,7R)-5-benzhydrylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate
PubChem CID135033592
Molecular FormulaC29H30O4
Molecular Weight442.56 g/mol
Exact Mass442.21
IUPAC Nametert-butyl (1R,2R,6R,7R)-5-benzhydrylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@]12O[C@](C)(CCC1=O)[C@H]1C(=C(c3ccccc3)c3ccccc3)C=C[C@H]12
InChIInChI=1S/C29H30O4/c1-27(2,3)32-26(31)29-22-16-15-21(25(22)28(4,33-29)18-17-23(29)30)24(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-16,22,25H,17-18H2,1-4H3/t22-,25+,28-,29-/m1/s1
InChIKeyIMMXQVJVGRTFNI-NUVJPRFLSA-N
XLogP5.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,6R,7R)-5-benzhydrylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate?
The IUPAC name of tert-butyl (1R,2R,6R,7R)-5-benzhydrylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate (CID 135033592) is tert-butyl (1R,2R,6R,7R)-5-benzhydrylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,6R,7R)-5-benzhydrylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,6R,7R)-5-benzhydrylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate is CC(C)(C)OC(=O)[C@]12O[C@](C)(CCC1=O)[C@H]1C(=C(c3ccccc3)c3ccccc3)C=C[C@H]12.
What is the InChIKey of tert-butyl (1R,2R,6R,7R)-5-benzhydrylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate?
The InChIKey is IMMXQVJVGRTFNI-NUVJPRFLSA-N. The full InChI is InChI=1S/C29H30O4/c1-27(2,3)32-26(31)29-22-16-15-21(25(22)28(4,33-29)18-17-23(29)30)24(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-16,22,25H,17-18H2,1-4H3/t22-,25+,28-,29-/m1/s1.
What are the key properties of tert-butyl (1R,2R,6R,7R)-5-benzhydrylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate?
tert-butyl (1R,2R,6R,7R)-5-benzhydrylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,6R,7R)-5-benzhydrylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate is sourced from PubChem (CID 135033592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).