cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate

C40H50O4Si2 — CID 58715061

IUPACcis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C40H50O4Si2/c1-39(2,3)45(34-20-12-8-13-21-34,35-22-14-9-15-23-35)43-32-28-31(38(41)42-7)29-33(30-32)44-46(40(4,5)6,36-24-16-10-17-25-36)37-26-18-11-19-27-37/h8-27,31-33H,28-30H2,1-7H3/t31?,32-,33+
InChIKeyYIEQRXSCADQJFV-DNLKRGSKSA-N
MW651.01 g/mol
LogP6.85
Rot. Bonds9

About cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate

cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate (PubChem CID 58715061) has the molecular formula C40H50O4Si2 and a molecular weight of 651.01 g/mol. Its IUPAC name is cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
PubChem CID58715061
Molecular FormulaC40H50O4Si2
Molecular Weight651.01 g/mol
Exact Mass650.32
IUPAC Namecis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C40H50O4Si2/c1-39(2,3)45(34-20-12-8-13-21-34,35-22-14-9-15-23-35)43-32-28-31(38(41)42-7)29-33(30-32)44-46(40(4,5)6,36-24-16-10-17-25-36)37-26-18-11-19-27-37/h8-27,31-33H,28-30H2,1-7H3/t31?,32-,33+
InChIKeyYIEQRXSCADQJFV-DNLKRGSKSA-N
XLogP6.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.01
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 21062599
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate
CID 162424135
1-[(1R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]ethanone
CID 129323384
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251
methyl (1S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-ethyl-5-methylsulfonyloxycyclohexane-1-carboxylate
CID 11642109
(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methoxycarbonylpyrrolidine-2-carboxylic acid
CID 175889399
dimethyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypiperidine-1,2-dicarboxylate
CID 24787516
(3-bromocyclobutyl)oxy-tert-butyl-diphenylsilane
CID 142577121
1-O-methyl 2-O-(2-methylpropyl) 4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate
CID 67213573
methyl 5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate
CID 171612451
4-[tert-butyl(diphenyl)silyl]oxycyclopentane-1,2-diamine;4-[tert-butyl(diphenyl)silyl]oxycyclopentane-1,2-diol
CID 159197453

Frequently Asked Questions

What is the IUPAC name of cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate (CID 58715061) is cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate is COC(=O)C1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.
What is the InChIKey of cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is YIEQRXSCADQJFV-DNLKRGSKSA-N. The full InChI is InChI=1S/C40H50O4Si2/c1-39(2,3)45(34-20-12-8-13-21-34,35-22-14-9-15-23-35)43-32-28-31(38(41)42-7)29-33(30-32)44-46(40(4,5)6,36-24-16-10-17-25-36)37-26-18-11-19-27-37/h8-27,31-33H,28-30H2,1-7H3/t31?,32-,33+.
What are the key properties of cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate?
cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 651.01 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 58715061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).