methyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate

C25H32O3Si — CID 11625671

IUPACmethyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](C)[C@@H]1C2
InChIInChI=1S/C25H32O3Si/c1-18-21-16-25(21,23(26)27-5)17-22(18)28-29(24(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,21-22H,16-17H2,1-5H3/t18-,21+,22-,25+/m1/s1
InChIKeySZMAMHCQGDSTEP-WYGBCJSASA-N
MW408.61 g/mol
LogP4.15
Rot. Bonds5

About methyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate

methyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 11625671) has the molecular formula C25H32O3Si and a molecular weight of 408.61 g/mol. Its IUPAC name is methyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate
PubChem CID11625671
Molecular FormulaC25H32O3Si
Molecular Weight408.61 g/mol
Exact Mass408.21
IUPAC Namemethyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](C)[C@@H]1C2
InChIInChI=1S/C25H32O3Si/c1-18-21-16-25(21,23(26)27-5)17-22(18)28-29(24(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,21-22H,16-17H2,1-5H3/t18-,21+,22-,25+/m1/s1
InChIKeySZMAMHCQGDSTEP-WYGBCJSASA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1,4-dimethylcyclohexane-1-carboxylic acid
CID 67319834
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-5-methylcyclopentane-1-carboxylic acid
CID 170904665
(2R)-2-[tert-butyl(diphenyl)silyl]oxy-5-methylcyclopentane-1-carboxylic acid
CID 153312960
[(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate
CID 10863628
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclopentane-1-carboxylic acid
CID 177365841
methyl 4-[tert-butyl(diphenyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]bicyclo[3.1.0]hexane-1-carboxylate
CID 171567960
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
(1S,2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-1,5-dimethylcyclohexane-1,2-diol
CID 11718250
tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 140920935
2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylic acid
CID 174057201
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 methyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate (CID 11625671) is methyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate is COC(=O)[C@@]12C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](C)[C@@H]1C2.
What is the InChIKey of methyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is SZMAMHCQGDSTEP-WYGBCJSASA-N. The full InChI is InChI=1S/C25H32O3Si/c1-18-21-16-25(21,23(26)27-5)17-22(18)28-29(24(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,21-22H,16-17H2,1-5H3/t18-,21+,22-,25+/m1/s1.
What are the key properties of methyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate?
methyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 408.61 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 11625671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).