methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylcyclohexene-1-carboxylate

C21H42O4Si2 — CID 140910389

IUPACmethyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H42O4Si2/c1-15-17(24-26(9,10)20(2,3)4)13-16(19(22)23-8)14-18(15)25-27(11,12)21(5,6)7/h13,15,17-18H,14H2,1-12H3/t15-,17-,18-/m1/s1
InChIKeyVLXPWXPAWXIBEK-KBAYOESNSA-N
MW414.74 g/mol
LogP5.91
Rot. Bonds5

About methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylcyclohexene-1-carboxylate

methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylcyclohexene-1-carboxylate (PubChem CID 140910389) has the molecular formula C21H42O4Si2 and a molecular weight of 414.74 g/mol. Its IUPAC name is methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylcyclohexene-1-carboxylate
PubChem CID140910389
Molecular FormulaC21H42O4Si2
Molecular Weight414.74 g/mol
Exact Mass414.26
IUPAC Namemethyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H42O4Si2/c1-15-17(24-26(9,10)20(2,3)4)13-16(19(22)23-8)14-18(15)25-27(11,12)21(5,6)7/h13,15,17-18H,14H2,1-12H3/t15-,17-,18-/m1/s1
InChIKeyVLXPWXPAWXIBEK-KBAYOESNSA-N
XLogP5.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.74
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylcyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylcyclohexene-1-carboxylate (CID 140910389) is methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylcyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylcyclohexene-1-carboxylate is COC(=O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylcyclohexene-1-carboxylate?
The InChIKey is VLXPWXPAWXIBEK-KBAYOESNSA-N. The full InChI is InChI=1S/C21H42O4Si2/c1-15-17(24-26(9,10)20(2,3)4)13-16(19(22)23-8)14-18(15)25-27(11,12)21(5,6)7/h13,15,17-18H,14H2,1-12H3/t15-,17-,18-/m1/s1.
What are the key properties of methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylcyclohexene-1-carboxylate?
methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylcyclohexene-1-carboxylate has a molecular weight of 414.74 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylcyclohexene-1-carboxylate is sourced from PubChem (CID 140910389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).