tert-butyl 2-[(1S)-5-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohexa-2,4-dien-1-yl]acetate

C28H38O3 — CID 101077313

IUPACtert-butyl 2-[(1S)-5-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohexa-2,4-dien-1-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C=CC=C(O[C@]2(c3ccccc3)C[C@H]3CC[C@]2(C)C3(C)C)C1
InChIInChI=1S/C28H38O3/c1-25(2,3)31-24(29)18-20-11-10-14-23(17-20)30-28(21-12-8-7-9-13-21)19-22-15-16-27(28,6)26(22,4)5/h7-14,20,22H,15-19H2,1-6H3/t20-,22+,27+,28-/m0/s1
InChIKeyLGBKGQIUZDEBAK-LGNTYQEESA-N
MW422.61 g/mol
LogP6.94
Rot. Bonds5

About tert-butyl 2-[(1S)-5-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohexa-2,4-dien-1-yl]acetate

tert-butyl 2-[(1S)-5-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohexa-2,4-dien-1-yl]acetate (PubChem CID 101077313) has the molecular formula C28H38O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-5-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohexa-2,4-dien-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S)-5-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohexa-2,4-dien-1-yl]acetate
PubChem CID101077313
Molecular FormulaC28H38O3
Molecular Weight422.61 g/mol
Exact Mass422.28
IUPAC Nametert-butyl 2-[(1S)-5-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohexa-2,4-dien-1-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C=CC=C(O[C@]2(c3ccccc3)C[C@H]3CC[C@]2(C)C3(C)C)C1
InChIInChI=1S/C28H38O3/c1-25(2,3)31-24(29)18-20-11-10-14-23(17-20)30-28(21-12-8-7-9-13-21)19-22-15-16-27(28,6)26(22,4)5/h7-14,20,22H,15-19H2,1-6H3/t20-,22+,27+,28-/m0/s1
InChIKeyLGBKGQIUZDEBAK-LGNTYQEESA-N
XLogP6.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[(1S)-5-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohexa-2,4-dien-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl) propanoate
CID 150437541
N,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine;formic acid
CID 135372856
N,N-dimethyl-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine
CID 98050284
(1R,2S,4R)-1,7,7-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-ol
CID 10721413
2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2-phenoxypropanoic acid
CID 141410089
tert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate
CID 101453201
tert-butyl 2-[(1S)-4-methyl-5-oxocyclohex-2-en-1-yl]acetate
CID 150057863
(2R)-2-hydroxy-N,N-dimethyl-2-(1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 70252297
tert-butyl 3-[(2R,4S)-3-benzoyl-2-methyl-2-phenyl-1,3-oxazolidin-4-yl]propanoate
CID 23246065
N,N-dimethyl-2-[[1-methyl-2-phenyl-7,7-bis(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine
CID 146423815
tert-butyl 2-(7-hydroxy-7-methyl-8,9-dihydrobenzo[7]annulen-9-yl)acetate
CID 91504449
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclopentane-1-carboxylic acid
CID 67252878

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S)-5-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohexa-2,4-dien-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(1S)-5-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohexa-2,4-dien-1-yl]acetate (CID 101077313) is tert-butyl 2-[(1S)-5-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohexa-2,4-dien-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S)-5-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohexa-2,4-dien-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1S)-5-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohexa-2,4-dien-1-yl]acetate is CC(C)(C)OC(=O)C[C@H]1C=CC=C(O[C@]2(c3ccccc3)C[C@H]3CC[C@]2(C)C3(C)C)C1.
What is the InChIKey of tert-butyl 2-[(1S)-5-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohexa-2,4-dien-1-yl]acetate?
The InChIKey is LGBKGQIUZDEBAK-LGNTYQEESA-N. The full InChI is InChI=1S/C28H38O3/c1-25(2,3)31-24(29)18-20-11-10-14-23(17-20)30-28(21-12-8-7-9-13-21)19-22-15-16-27(28,6)26(22,4)5/h7-14,20,22H,15-19H2,1-6H3/t20-,22+,27+,28-/m0/s1.
What are the key properties of tert-butyl 2-[(1S)-5-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohexa-2,4-dien-1-yl]acetate?
tert-butyl 2-[(1S)-5-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohexa-2,4-dien-1-yl]acetate has a molecular weight of 422.61 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S)-5-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohexa-2,4-dien-1-yl]acetate is sourced from PubChem (CID 101077313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).