3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

C26H34O4 — CID 11825750

IUPAC3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1[C@@H](C(=O)O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C26H34O4/c1-26(2,3)30-25(28)23-19-15-13-18(14-16-19)22(23)24(27)29-21-12-8-7-11-20(21)17-9-5-4-6-10-17/h4-6,9-10,13,15,18-23H,7-8,11-12,14,16H2,1-3H3/t18-,19+,20-,21+,22-,23+/m0/s1
InChIKeyVJKPYGAPCFWLII-HXJAPYIESA-N
MW410.55 g/mol
LogP5.43
Rot. Bonds4

About 3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (PubChem CID 11825750) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is 3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
PubChem CID11825750
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1[C@@H](C(=O)O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C26H34O4/c1-26(2,3)30-25(28)23-19-15-13-18(14-16-19)22(23)24(27)29-21-12-8-7-11-20(21)17-9-5-4-6-10-17/h4-6,9-10,13,15,18-23H,7-8,11-12,14,16H2,1-3H3/t18-,19+,20-,21+,22-,23+/m0/s1
InChIKeyVJKPYGAPCFWLII-HXJAPYIESA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate with MolForge

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Related Compounds

[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
(1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid
CID 130428279
1-O-tert-butyl 2-O-[(1S,2R)-2-phenylcyclohexyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 101061293
1-O-tert-butyl 5-O-[(1R,2S)-2-phenylcyclohexyl] (3R)-3-phenylpentanedioate
CID 101340527
[(1R,2S)-2-phenylcyclohexyl] carbonochloridate
CID 15691294
[(1S,2R)-2-phenylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate
CID 10406608
[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate
CID 134883244
(2-phenylcyclohexyl) 2-oxoacetate
CID 13498606
tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate
CID 11054002
trans-[(1R,2S)-2-phenylcyclohexyl] (1S,2S)-2-tris(trimethylsilyl)silyloxycyclobutane-1-carboxylate
CID 11179951
[(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate
CID 2755291
(2-phenylcyclohexyl) 3-phenylprop-2-ynoate
CID 15189887

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (CID 11825750) is 3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is CC(C)(C)OC(=O)[C@H]1[C@@H](C(=O)O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of 3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The InChIKey is VJKPYGAPCFWLII-HXJAPYIESA-N. The full InChI is InChI=1S/C26H34O4/c1-26(2,3)30-25(28)23-19-15-13-18(14-16-19)22(23)24(27)29-21-12-8-7-11-20(21)17-9-5-4-6-10-17/h4-6,9-10,13,15,18-23H,7-8,11-12,14,16H2,1-3H3/t18-,19+,20-,21+,22-,23+/m0/s1.
What are the key properties of 3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate has a molecular weight of 410.55 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 11825750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).