[(1R,2S,4R)-4-tert-butyl-2-tritylcyclohexyl] (1R)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate

C37H42O3 — CID 102019424

IUPAC[(1R,2S,4R)-4-tert-butyl-2-tritylcyclohexyl] (1R)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate
SMILESCC1C2CCC(=O)[C@@]12C(=O)O[C@@H]1CC[C@@H](C(C)(C)C)C[C@H]1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H42O3/c1-25-30-21-23-33(38)36(25,30)34(39)40-32-22-20-29(35(2,3)4)24-31(32)37(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-19,25,29-32H,20-24H2,1-4H3/t25?,29-,30?,31-,32-,36-/m1/s1
InChIKeyRBGBOYIVRZTOTL-PLOVFFFJSA-N
MW534.74 g/mol
LogP8.01
Rot. Bonds6

About [(1R,2S,4R)-4-tert-butyl-2-tritylcyclohexyl] (1R)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate

[(1R,2S,4R)-4-tert-butyl-2-tritylcyclohexyl] (1R)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 102019424) has the molecular formula C37H42O3 and a molecular weight of 534.74 g/mol. Its IUPAC name is [(1R,2S,4R)-4-tert-butyl-2-tritylcyclohexyl] (1R)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-tert-butyl-2-tritylcyclohexyl] (1R)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate
PubChem CID102019424
Molecular FormulaC37H42O3
Molecular Weight534.74 g/mol
Exact Mass534.31
IUPAC Name[(1R,2S,4R)-4-tert-butyl-2-tritylcyclohexyl] (1R)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate
SMILESCC1C2CCC(=O)[C@@]12C(=O)O[C@@H]1CC[C@@H](C(C)(C)C)C[C@H]1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H42O3/c1-25-30-21-23-33(38)36(25,30)34(39)40-32-22-20-29(35(2,3)4)24-31(32)37(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-19,25,29-32H,20-24H2,1-4H3/t25?,29-,30?,31-,32-,36-/m1/s1
InChIKeyRBGBOYIVRZTOTL-PLOVFFFJSA-N
XLogP8.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-tert-butyl-2-tritylcyclohexyl] (1R)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of [(1R,2S,4R)-4-tert-butyl-2-tritylcyclohexyl] (1R)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate (CID 102019424) is [(1R,2S,4R)-4-tert-butyl-2-tritylcyclohexyl] (1R)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for [(1R,2S,4R)-4-tert-butyl-2-tritylcyclohexyl] (1R)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for [(1R,2S,4R)-4-tert-butyl-2-tritylcyclohexyl] (1R)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate is CC1C2CCC(=O)[C@@]12C(=O)O[C@@H]1CC[C@@H](C(C)(C)C)C[C@H]1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,2S,4R)-4-tert-butyl-2-tritylcyclohexyl] (1R)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is RBGBOYIVRZTOTL-PLOVFFFJSA-N. The full InChI is InChI=1S/C37H42O3/c1-25-30-21-23-33(38)36(25,30)34(39)40-32-22-20-29(35(2,3)4)24-31(32)37(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-19,25,29-32H,20-24H2,1-4H3/t25?,29-,30?,31-,32-,36-/m1/s1.
What are the key properties of [(1R,2S,4R)-4-tert-butyl-2-tritylcyclohexyl] (1R)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate?
[(1R,2S,4R)-4-tert-butyl-2-tritylcyclohexyl] (1R)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 534.74 g/mol, XLogP of 8.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-tert-butyl-2-tritylcyclohexyl] (1R)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 102019424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).