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

C22H30O4 — CID 135032535

IUPACtert-butyl (1R,2R,6R,7R)-5-cyclohexylidene-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(=C3CCCCC3)C=C[C@H]12
InChIInChI=1S/C22H30O4/c1-20(2,3)25-19(24)22-16-11-10-15(14-8-6-5-7-9-14)18(16)21(4,26-22)13-12-17(22)23/h10-11,16,18H,5-9,12-13H2,1-4H3/t16-,18+,21-,22-/m1/s1
InChIKeyVJRBQTGBPAFIEO-XNKSBNDBSA-N
MW358.48 g/mol
LogP4.28
Rot. Bonds1

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

tert-butyl (1R,2R,6R,7R)-5-cyclohexylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate (PubChem CID 135032535) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is tert-butyl (1R,2R,6R,7R)-5-cyclohexylidene-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-cyclohexylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate
PubChem CID135032535
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Nametert-butyl (1R,2R,6R,7R)-5-cyclohexylidene-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(=C3CCCCC3)C=C[C@H]12
InChIInChI=1S/C22H30O4/c1-20(2,3)25-19(24)22-16-11-10-15(14-8-6-5-7-9-14)18(16)21(4,26-22)13-12-17(22)23/h10-11,16,18H,5-9,12-13H2,1-4H3/t16-,18+,21-,22-/m1/s1
InChIKeyVJRBQTGBPAFIEO-XNKSBNDBSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,6R,7R)-5-cyclohexylidene-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-cyclohexylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate (CID 135032535) is tert-butyl (1R,2R,6R,7R)-5-cyclohexylidene-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-cyclohexylidene-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-cyclohexylidene-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(=C3CCCCC3)C=C[C@H]12.
What is the InChIKey of tert-butyl (1R,2R,6R,7R)-5-cyclohexylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate?
The InChIKey is VJRBQTGBPAFIEO-XNKSBNDBSA-N. The full InChI is InChI=1S/C22H30O4/c1-20(2,3)25-19(24)22-16-11-10-15(14-8-6-5-7-9-14)18(16)21(4,26-22)13-12-17(22)23/h10-11,16,18H,5-9,12-13H2,1-4H3/t16-,18+,21-,22-/m1/s1.
What are the key properties of tert-butyl (1R,2R,6R,7R)-5-cyclohexylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate?
tert-butyl (1R,2R,6R,7R)-5-cyclohexylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 4.28, 1 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-cyclohexylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate is sourced from PubChem (CID 135032535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).