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

C21H42O5Si2 — CID 139085651

IUPACmethyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H42O5Si2/c1-20(2,3)27(9,10)25-16-13-15(19(22)24-8)14-17(18(16)23-7)26-28(11,12)21(4,5)6/h13,16-18H,14H2,1-12H3/t16-,17-,18-/m1/s1
InChIKeyYFALIZNEZREBIX-KZNAEPCWSA-N
MW430.73 g/mol
LogP5.29
Rot. Bonds6

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

methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexene-1-carboxylate (PubChem CID 139085651) has the molecular formula C21H42O5Si2 and a molecular weight of 430.73 g/mol. Its IUPAC name is methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexene-1-carboxylate
PubChem CID139085651
Molecular FormulaC21H42O5Si2
Molecular Weight430.73 g/mol
Exact Mass430.26
IUPAC Namemethyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H42O5Si2/c1-20(2,3)27(9,10)25-16-13-15(19(22)24-8)14-17(18(16)23-7)26-28(11,12)21(4,5)6/h13,16-18H,14H2,1-12H3/t16-,17-,18-/m1/s1
InChIKeyYFALIZNEZREBIX-KZNAEPCWSA-N
XLogP5.29
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.73
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (3R,4S,5R)-4-decanoyloxy-3,5-bis(2-methylpropanoyloxy)cyclohexene-1-carboxylate
CID 13855850
methyl (3R,4S,5R)-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-4-octanoyloxycyclohexene-1-carboxylate
CID 162908699
methyl (3R,4S,5R)-4-decanoyloxy-3,5-bis[[(2R)-2-methylbutanoyl]oxy]cyclohexene-1-carboxylate
CID 163035895
methyl (3R,4S,5R)-4-decanoyloxy-3-[(2R)-2-methylbutanoyl]oxy-5-(2-methylpropanoyloxy)cyclohexene-1-carboxylate
CID 163040503
[(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate
CID 10553817
Trimethylsilyl 3,4,5-tris(trimethylsilyloxy)cyclohexene-1-carboxylate
CID 609197
methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 10903993
methyl (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate
CID 15929293
methyl (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methoxycyclohexene-1-carboxylate
CID 16756814
methyl (3S,4R,5R)-3-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxycyclohexene-1-carboxylate
CID 16756915
ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate
CID 134962603
methyl (1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 146169282

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexene-1-carboxylate (CID 139085651) is methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexene-1-carboxylate is COC(=O)C1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)[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-methoxycyclohexene-1-carboxylate?
The InChIKey is YFALIZNEZREBIX-KZNAEPCWSA-N. The full InChI is InChI=1S/C21H42O5Si2/c1-20(2,3)27(9,10)25-16-13-15(19(22)24-8)14-17(18(16)23-7)26-28(11,12)21(4,5)6/h13,16-18H,14H2,1-12H3/t16-,17-,18-/m1/s1.
What are the key properties of methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexene-1-carboxylate?
methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexene-1-carboxylate has a molecular weight of 430.73 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-methoxycyclohexene-1-carboxylate is sourced from PubChem (CID 139085651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).