cis-methyl (3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-1,2-dihydroxy-4-methylidenecyclohexane-1-carboxylate

C21H42O4Si2 — CID 91520518

IUPACcis-methyl (3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-1,2-dihydroxy-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1[C@H]([Si](C)(C)C(C)(C)C)CC(O)(C(=O)OC)C(O)[C@@H]1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O4Si2/c1-14-15(26(9,10)19(2,3)4)13-21(24,18(23)25-8)17(22)16(14)27(11,12)20(5,6)7/h15-17,22,24H,1,13H2,2-12H3/t15-,16-,17?,21?/m1/s1
InChIKeyZDHRTMHGEBYPNH-UJZKCHAJSA-N
MW414.74 g/mol
LogP4.97
Rot. Bonds3

About cis-methyl (3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-1,2-dihydroxy-4-methylidenecyclohexane-1-carboxylate

cis-methyl (3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-1,2-dihydroxy-4-methylidenecyclohexane-1-carboxylate (PubChem CID 91520518) has the molecular formula C21H42O4Si2 and a molecular weight of 414.74 g/mol. Its IUPAC name is cis-methyl (3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-1,2-dihydroxy-4-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-1,2-dihydroxy-4-methylidenecyclohexane-1-carboxylate
PubChem CID91520518
Molecular FormulaC21H42O4Si2
Molecular Weight414.74 g/mol
Exact Mass414.26
IUPAC Namecis-methyl (3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-1,2-dihydroxy-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1[C@H]([Si](C)(C)C(C)(C)C)CC(O)(C(=O)OC)C(O)[C@@H]1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O4Si2/c1-14-15(26(9,10)19(2,3)4)13-21(24,18(23)25-8)17(22)16(14)27(11,12)20(5,6)7/h15-17,22,24H,1,13H2,2-12H3/t15-,16-,17?,21?/m1/s1
InChIKeyZDHRTMHGEBYPNH-UJZKCHAJSA-N
XLogP4.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.74
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate
CID 91867254
methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912939
methyl (3aR,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11474353
dimethyl (3R)-3-[(E)-2-[tert-butyl(dimethyl)silyl]ethenyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 102076885
methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpyrrolidin-1-ide-2-carboxylate
CID 91868283
methyl 1-hydroxy-3-methylidenecyclobutane-1-carboxylate
CID 15579856
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
methyl (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate
CID 91074786
methyl 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclobutane-1-carboxylate
CID 174067211
methyl 1-methyl-2-methylidene-5-oxocyclopentane-1-carboxylate
CID 15064856
methyl 1-[[tert-butyl(dimethyl)silyl]amino]cyclopropane-1-carboxylate
CID 91699355
dimethyl (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylate
CID 139088441

Frequently Asked Questions

What is the IUPAC name of cis-methyl (3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-1,2-dihydroxy-4-methylidenecyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-1,2-dihydroxy-4-methylidenecyclohexane-1-carboxylate (CID 91520518) is cis-methyl (3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-1,2-dihydroxy-4-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-1,2-dihydroxy-4-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-1,2-dihydroxy-4-methylidenecyclohexane-1-carboxylate is C=C1[C@H]([Si](C)(C)C(C)(C)C)CC(O)(C(=O)OC)C(O)[C@@H]1[Si](C)(C)C(C)(C)C.
What is the InChIKey of cis-methyl (3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-1,2-dihydroxy-4-methylidenecyclohexane-1-carboxylate?
The InChIKey is ZDHRTMHGEBYPNH-UJZKCHAJSA-N. The full InChI is InChI=1S/C21H42O4Si2/c1-14-15(26(9,10)19(2,3)4)13-21(24,18(23)25-8)17(22)16(14)27(11,12)20(5,6)7/h15-17,22,24H,1,13H2,2-12H3/t15-,16-,17?,21?/m1/s1.
What are the key properties of cis-methyl (3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-1,2-dihydroxy-4-methylidenecyclohexane-1-carboxylate?
cis-methyl (3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-1,2-dihydroxy-4-methylidenecyclohexane-1-carboxylate has a molecular weight of 414.74 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-1,2-dihydroxy-4-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 91520518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).