trans-methyl (1R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(2-methylphenyl)-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate

C34H40O4Si — CID 23625577

IUPACtrans-methyl (1R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(2-methylphenyl)-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2C)C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=C(C)C)C1=O
InChIInChI=1S/C34H40O4Si/c1-24(2)29-22-26(23-34(31(29)35,32(36)37-7)30-21-15-14-16-25(30)3)38-39(33(4,5)6,27-17-10-8-11-18-27)28-19-12-9-13-20-28/h8-21,26H,22-23H2,1-7H3/t26-,34+/m0/s1
InChIKeyYUCFJHNLOJCOPI-UVMFRMCBSA-N
MW540.78 g/mol
LogP6.05
Rot. Bonds6

About trans-methyl (1R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(2-methylphenyl)-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate

trans-methyl (1R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(2-methylphenyl)-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate (PubChem CID 23625577) has the molecular formula C34H40O4Si and a molecular weight of 540.78 g/mol. Its IUPAC name is trans-methyl (1R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(2-methylphenyl)-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(2-methylphenyl)-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate
PubChem CID23625577
Molecular FormulaC34H40O4Si
Molecular Weight540.78 g/mol
Exact Mass540.27
IUPAC Nametrans-methyl (1R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(2-methylphenyl)-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2C)C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=C(C)C)C1=O
InChIInChI=1S/C34H40O4Si/c1-24(2)29-22-26(23-34(31(29)35,32(36)37-7)30-21-15-14-16-25(30)3)38-39(33(4,5)6,27-17-10-8-11-18-27)28-19-12-9-13-20-28/h8-21,26H,22-23H2,1-7H3/t26-,34+/m0/s1
InChIKeyYUCFJHNLOJCOPI-UVMFRMCBSA-N
XLogP6.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.78
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze trans-methyl (1R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(2-methylphenyl)-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate
CID 11625671
cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 58715061
methyl 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 21062599
tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 140920935
methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dithiolan-2-yl)-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate
CID 101368771
1-[(1R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]ethanone
CID 129323384
methyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(3-chloro-2-oxopropyl)pyrrolidine-2-carboxylate
CID 169041374
ethyl 2-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6-tetrahydroazulene-6-carboxylate
CID 11705236
methyl (1R,5S,9R,10S,13R)-10-[tert-butyl(diphenyl)silyl]oxy-6-methyl-3-oxo-2-oxatricyclo[7.3.1.05,13]tridec-6-ene-13-carboxylate
CID 101041354
2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylic acid
CID 174057201
methyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxycyclohexene-1-carboxylate
CID 54720201
1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate
CID 162424135

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(2-methylphenyl)-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(2-methylphenyl)-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate (CID 23625577) is trans-methyl (1R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(2-methylphenyl)-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(2-methylphenyl)-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(2-methylphenyl)-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate is COC(=O)[C@@]1(c2ccccc2C)C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=C(C)C)C1=O.
What is the InChIKey of trans-methyl (1R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(2-methylphenyl)-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate?
The InChIKey is YUCFJHNLOJCOPI-UVMFRMCBSA-N. The full InChI is InChI=1S/C34H40O4Si/c1-24(2)29-22-26(23-34(31(29)35,32(36)37-7)30-21-15-14-16-25(30)3)38-39(33(4,5)6,27-17-10-8-11-18-27)28-19-12-9-13-20-28/h8-21,26H,22-23H2,1-7H3/t26-,34+/m0/s1.
What are the key properties of trans-methyl (1R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(2-methylphenyl)-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate?
trans-methyl (1R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(2-methylphenyl)-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate has a molecular weight of 540.78 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(2-methylphenyl)-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 23625577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).