methyl (1R,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-3-methyl-6-propan-2-ylcyclohex-3-ene-1-carboxylate

C38H60O4Si2 — CID 59051910

IUPACmethyl (1R,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-3-methyl-6-propan-2-ylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C=C(C)[C@H]1CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C38H60O4Si2/c1-28(2)34-33(42-43(11,12)37(4,5)6)27-29(3)32(35(34)36(39)40-10)25-19-20-26-41-44(38(7,8)9,30-21-15-13-16-22-30)31-23-17-14-18-24-31/h13-18,21-24,27-28,32-35H,19-20,25-26H2,1-12H3/t32-,33+,34-,35-/m1/s1
InChIKeyJZUFTYPPYHIYPL-AOJHZZQJSA-N
MW637.07 g/mol
LogP8.76
Rot. Bonds12

About methyl (1R,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-3-methyl-6-propan-2-ylcyclohex-3-ene-1-carboxylate

methyl (1R,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-3-methyl-6-propan-2-ylcyclohex-3-ene-1-carboxylate (PubChem CID 59051910) has the molecular formula C38H60O4Si2 and a molecular weight of 637.07 g/mol. Its IUPAC name is methyl (1R,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-3-methyl-6-propan-2-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-3-methyl-6-propan-2-ylcyclohex-3-ene-1-carboxylate
PubChem CID59051910
Molecular FormulaC38H60O4Si2
Molecular Weight637.07 g/mol
Exact Mass636.40
IUPAC Namemethyl (1R,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-3-methyl-6-propan-2-ylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C=C(C)[C@H]1CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C38H60O4Si2/c1-28(2)34-33(42-43(11,12)37(4,5)6)27-29(3)32(35(34)36(39)40-10)25-19-20-26-41-44(38(7,8)9,30-21-15-13-16-22-30)31-23-17-14-18-24-31/h13-18,21-24,27-28,32-35H,19-20,25-26H2,1-12H3/t32-,33+,34-,35-/m1/s1
InChIKeyJZUFTYPPYHIYPL-AOJHZZQJSA-N
XLogP8.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.07
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-3-methyl-6-propan-2-ylcyclohex-3-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-3-methyl-6-propan-2-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-3-methyl-6-propan-2-ylcyclohex-3-ene-1-carboxylate (CID 59051910) is methyl (1R,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-3-methyl-6-propan-2-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-3-methyl-6-propan-2-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-3-methyl-6-propan-2-ylcyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1[C@H](C(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C=C(C)[C@H]1CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (1R,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-3-methyl-6-propan-2-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is JZUFTYPPYHIYPL-AOJHZZQJSA-N. The full InChI is InChI=1S/C38H60O4Si2/c1-28(2)34-33(42-43(11,12)37(4,5)6)27-29(3)32(35(34)36(39)40-10)25-19-20-26-41-44(38(7,8)9,30-21-15-13-16-22-30)31-23-17-14-18-24-31/h13-18,21-24,27-28,32-35H,19-20,25-26H2,1-12H3/t32-,33+,34-,35-/m1/s1.
What are the key properties of methyl (1R,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-3-methyl-6-propan-2-ylcyclohex-3-ene-1-carboxylate?
methyl (1R,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-3-methyl-6-propan-2-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 637.07 g/mol, XLogP of 8.76, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-3-methyl-6-propan-2-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 59051910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).