methyl (1S,3R,4R,5S)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexane-1-carboxylate

C27H36O5Si — CID 11518413

IUPACmethyl (1S,3R,4R,5S)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)[C@H](OC(C)=O)C1
InChIInChI=1S/C27H36O5Si/c1-19-24(31-20(2)28)17-21(26(29)30-6)18-25(19)32-33(27(3,4)5,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,19,21,24-25H,17-18H2,1-6H3/t19-,21+,24-,25+/m1/s1
InChIKeyVMLTYNZFEXYMID-UCRBNFBUSA-N
MW468.67 g/mol
LogP4.08
Rot. Bonds6

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

methyl (1S,3R,4R,5S)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexane-1-carboxylate (PubChem CID 11518413) has the molecular formula C27H36O5Si and a molecular weight of 468.67 g/mol. Its IUPAC name is methyl (1S,3R,4R,5S)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R,5S)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexane-1-carboxylate
PubChem CID11518413
Molecular FormulaC27H36O5Si
Molecular Weight468.67 g/mol
Exact Mass468.23
IUPAC Namemethyl (1S,3R,4R,5S)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)[C@H](OC(C)=O)C1
InChIInChI=1S/C27H36O5Si/c1-19-24(31-20(2)28)17-21(26(29)30-6)18-25(19)32-33(27(3,4)5,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,19,21,24-25H,17-18H2,1-6H3/t19-,21+,24-,25+/m1/s1
InChIKeyVMLTYNZFEXYMID-UCRBNFBUSA-N
XLogP4.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.67
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4R,5S)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3R,4R,5S)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexane-1-carboxylate (CID 11518413) is methyl (1S,3R,4R,5S)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R,5S)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,4R,5S)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexane-1-carboxylate is COC(=O)[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)[C@H](OC(C)=O)C1.
What is the InChIKey of methyl (1S,3R,4R,5S)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexane-1-carboxylate?
The InChIKey is VMLTYNZFEXYMID-UCRBNFBUSA-N. The full InChI is InChI=1S/C27H36O5Si/c1-19-24(31-20(2)28)17-21(26(29)30-6)18-25(19)32-33(27(3,4)5,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,19,21,24-25H,17-18H2,1-6H3/t19-,21+,24-,25+/m1/s1.
What are the key properties of methyl (1S,3R,4R,5S)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexane-1-carboxylate?
methyl (1S,3R,4R,5S)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexane-1-carboxylate has a molecular weight of 468.67 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R,5S)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 11518413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).