trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate

C28H34O5 — CID 102122342

IUPACtrans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)[C@H](c2ccccc2)CC(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C28H34O5/c1-26(2,3)32-24(30)28(25(31)33-27(4,5)6)22(19-13-9-7-10-14-19)17-21(29)18-23(28)20-15-11-8-12-16-20/h7-16,22-23H,17-18H2,1-6H3/t22-,23-/m0/s1
InChIKeyDLPFLIQROMDOON-GOTSBHOMSA-N
MW450.58 g/mol
LogP5.59
Rot. Bonds4

About trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate

trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate (PubChem CID 102122342) has the molecular formula C28H34O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
PubChem CID102122342
Molecular FormulaC28H34O5
Molecular Weight450.58 g/mol
Exact Mass450.24
IUPAC Nametrans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)[C@H](c2ccccc2)CC(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C28H34O5/c1-26(2,3)32-24(30)28(25(31)33-27(4,5)6)22(19-13-9-7-10-14-19)17-21(29)18-23(28)20-15-11-8-12-16-20/h7-16,22-23H,17-18H2,1-6H3/t22-,23-/m0/s1
InChIKeyDLPFLIQROMDOON-GOTSBHOMSA-N
XLogP5.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1R,6R)-1-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 101156618
tert-butyl 2-hydroxy-1-oxo-3-phenyl-3,4-dihydronaphthalene-2-carboxylate
CID 102130368
tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate
CID 14418478
tert-butyl 1-acetyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
CID 101184936
trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 139247049
trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
CID 10946226
tert-butyl 3-chloro-2-oxo-1,4-diphenylazetidine-3-carboxylate
CID 602670
trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009512
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009514
tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 12750086
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl (1S,2R,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate
CID 67524570

Frequently Asked Questions

What is the IUPAC name of trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate?
The IUPAC name of trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate (CID 102122342) is trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate.
What is the SMILES notation for trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate?
The canonical SMILES for trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate is CC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)[C@H](c2ccccc2)CC(=O)C[C@H]1c1ccccc1.
What is the InChIKey of trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate?
The InChIKey is DLPFLIQROMDOON-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H34O5/c1-26(2,3)32-24(30)28(25(31)33-27(4,5)6)22(19-13-9-7-10-14-19)17-21(29)18-23(28)20-15-11-8-12-16-20/h7-16,22-23H,17-18H2,1-6H3/t22-,23-/m0/s1.
What are the key properties of trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate?
trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate has a molecular weight of 450.58 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 102122342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).