methyl (3S,4R,5R)-3-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxycyclohexene-1-carboxylate

C19H35BrO6Si — CID 16756915

IUPACmethyl (3S,4R,5R)-3-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxycyclohexene-1-carboxylate
SMILESCCOC(CBr)O[C@H]1C=C(C(=O)OC)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC
InChIInChI=1S/C19H35BrO6Si/c1-9-24-16(12-20)25-14-10-13(18(21)23-6)11-15(17(14)22-5)26-27(7,8)19(2,3)4/h10,14-17H,9,11-12H2,1-8H3/t14-,15+,16?,17+/m0/s1
InChIKeyJDPAYIMCVGMBCD-RUENRELNSA-N
MW467.47 g/mol
LogP4.04
Rot. Bonds9

About methyl (3S,4R,5R)-3-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxycyclohexene-1-carboxylate

methyl (3S,4R,5R)-3-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxycyclohexene-1-carboxylate (PubChem CID 16756915) has the molecular formula C19H35BrO6Si and a molecular weight of 467.47 g/mol. Its IUPAC name is methyl (3S,4R,5R)-3-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R,5R)-3-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxycyclohexene-1-carboxylate
PubChem CID16756915
Molecular FormulaC19H35BrO6Si
Molecular Weight467.47 g/mol
Exact Mass466.14
IUPAC Namemethyl (3S,4R,5R)-3-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxycyclohexene-1-carboxylate
SMILESCCOC(CBr)O[C@H]1C=C(C(=O)OC)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC
InChIInChI=1S/C19H35BrO6Si/c1-9-24-16(12-20)25-14-10-13(18(21)23-6)11-15(17(14)22-5)26-27(7,8)19(2,3)4/h10,14-17H,9,11-12H2,1-8H3/t14-,15+,16?,17+/m0/s1
InChIKeyJDPAYIMCVGMBCD-RUENRELNSA-N
XLogP4.04
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Methyl (3R,4S,5R)-3,5-bis[(tert-butyldimethylsilyl)oxy]-4-methoxycyclohex-1-enecarboxylate
CID 139085651
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 (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 11025779
methyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 11348953
methyl (3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 10521276
methyl (3aR,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 46188003
dimethyl (Z)-2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate
CID 58409716
dimethyl (Z)-2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate
CID 67083414
Dimethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate
CID 67083415
Methyl Rac-(Z4S,5R,6S)-6-(tert-butyldimethylsilyloxy)-4,5-(dimethylmethylenedioxy)-3-(methoxycarbonyl)-2-tridecenoate
CID 87261881
dimethyl 2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate
CID 123244933
dimethyl 2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate
CID 123514746

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,5R)-3-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3S,4R,5R)-3-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxycyclohexene-1-carboxylate (CID 16756915) is methyl (3S,4R,5R)-3-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3S,4R,5R)-3-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3S,4R,5R)-3-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxycyclohexene-1-carboxylate is CCOC(CBr)O[C@H]1C=C(C(=O)OC)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC.
What is the InChIKey of methyl (3S,4R,5R)-3-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxycyclohexene-1-carboxylate?
The InChIKey is JDPAYIMCVGMBCD-RUENRELNSA-N. The full InChI is InChI=1S/C19H35BrO6Si/c1-9-24-16(12-20)25-14-10-13(18(21)23-6)11-15(17(14)22-5)26-27(7,8)19(2,3)4/h10,14-17H,9,11-12H2,1-8H3/t14-,15+,16?,17+/m0/s1.
What are the key properties of methyl (3S,4R,5R)-3-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxycyclohexene-1-carboxylate?
methyl (3S,4R,5R)-3-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxycyclohexene-1-carboxylate has a molecular weight of 467.47 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,5R)-3-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxycyclohexene-1-carboxylate is sourced from PubChem (CID 16756915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).