1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate

C29H40O5Si — CID 162424135

IUPAC1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C29H40O5Si/c1-28(2,3)33-27(31)24-19-18-21(20-25(24)26(30)32-7)34-35(29(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,21,24-25H,18-20H2,1-7H3/t21-,24+,25-/m0/s1
InChIKeyMWYWOGXMYUPFQV-GPUOULLFSA-N
MW496.72 g/mol
LogP4.86
Rot. Bonds6

About 1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate (PubChem CID 162424135) has the molecular formula C29H40O5Si and a molecular weight of 496.72 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate
PubChem CID162424135
Molecular FormulaC29H40O5Si
Molecular Weight496.72 g/mol
Exact Mass496.26
IUPAC Name1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C29H40O5Si/c1-28(2,3)33-27(31)24-19-18-21(20-25(24)26(30)32-7)34-35(29(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,21,24-25H,18-20H2,1-7H3/t21-,24+,25-/m0/s1
InChIKeyMWYWOGXMYUPFQV-GPUOULLFSA-N
XLogP4.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.72
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 2-O-(2-methylpropyl) 4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate
CID 67213573
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
dimethyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypiperidine-1,2-dicarboxylate
CID 24787516
1-O-tert-butyl 2-O-methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate
CID 143106522
1-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloroethanone
CID 88611275
4-[tert-butyl(diphenyl)silyl]oxy-N-methoxy-N-methylcyclohexane-1-carboxamide
CID 89407420
(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-diamine
CID 177070919
tert-butyl 4-[(1R,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2,2-dimethylbutanoate
CID 69241608
tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2,2-dimethylbutanoate
CID 21082808
propan-2-yl 4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate
CID 71016910
methyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxycyclohexene-1-carboxylate
CID 54720201

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate (CID 162424135) is 1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate is COC(=O)[C@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate?
The InChIKey is MWYWOGXMYUPFQV-GPUOULLFSA-N. The full InChI is InChI=1S/C29H40O5Si/c1-28(2,3)33-27(31)24-19-18-21(20-25(24)26(30)32-7)34-35(29(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,21,24-25H,18-20H2,1-7H3/t21-,24+,25-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate has a molecular weight of 496.72 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 162424135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).