methyl (1S,4R,6R)-1-(1,3-benzodioxol-5-yl)-3-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohex-2-ene-1-carboxylate

C21H29BrO6Si — CID 25052868

IUPACmethyl (1S,4R,6R)-1-(1,3-benzodioxol-5-yl)-3-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(c2ccc3c(c2)OCO3)C=C(Br)[C@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H29BrO6Si/c1-20(2,3)29(5,6)28-18-10-15(23)14(22)11-21(18,19(24)25-4)13-7-8-16-17(9-13)27-12-26-16/h7-9,11,15,18,23H,10,12H2,1-6H3/t15-,18-,21+/m1/s1
InChIKeyJOXJNSGQHGGGIA-FPDPHYFHSA-N
MW485.45 g/mol
LogP4.26
Rot. Bonds4

About methyl (1S,4R,6R)-1-(1,3-benzodioxol-5-yl)-3-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohex-2-ene-1-carboxylate

methyl (1S,4R,6R)-1-(1,3-benzodioxol-5-yl)-3-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohex-2-ene-1-carboxylate (PubChem CID 25052868) has the molecular formula C21H29BrO6Si and a molecular weight of 485.45 g/mol. Its IUPAC name is methyl (1S,4R,6R)-1-(1,3-benzodioxol-5-yl)-3-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,6R)-1-(1,3-benzodioxol-5-yl)-3-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohex-2-ene-1-carboxylate
PubChem CID25052868
Molecular FormulaC21H29BrO6Si
Molecular Weight485.45 g/mol
Exact Mass484.09
IUPAC Namemethyl (1S,4R,6R)-1-(1,3-benzodioxol-5-yl)-3-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(c2ccc3c(c2)OCO3)C=C(Br)[C@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H29BrO6Si/c1-20(2,3)29(5,6)28-18-10-15(23)14(22)11-21(18,19(24)25-4)13-7-8-16-17(9-13)27-12-26-16/h7-9,11,15,18,23H,10,12H2,1-6H3/t15-,18-,21+/m1/s1
InChIKeyJOXJNSGQHGGGIA-FPDPHYFHSA-N
XLogP4.26
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,4R,6R)-1-(1,3-benzodioxol-5-yl)-3-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohex-2-ene-1-carboxylate with MolForge

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Related Compounds

methyl (1S,4S,6S)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethoxyphenyl)-6-phenylsulfanylcyclohex-2-ene-1-carboxylate
CID 102575130
methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]oxirane-2-carboxylate
CID 11463077
ethyl 2-[(1S,4R,6S)-1-(1,3-benzodioxol-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxycyclohex-2-en-1-yl]acetate
CID 11168440
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyloxirane-2-carboxylate
CID 66438053
dimethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 704243
methyl 1-[amino(1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylate
CID 116944302
2-(1,3-benzodioxol-5-ylamino)-2-cyclopropylpropanoic acid
CID 114992485
[(1R,2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane
CID 53474899
methyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate
CID 112581145
tert-butyl N-[(3R)-1-(1,3-benzodioxol-5-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-2-yl]carbamate
CID 140542185
tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960069
dimethyl 2-(1,3-benzodioxol-5-yl)-4-oxocyclohexane-1,1-dicarboxylate
CID 4919197

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,6R)-1-(1,3-benzodioxol-5-yl)-3-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,4R,6R)-1-(1,3-benzodioxol-5-yl)-3-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohex-2-ene-1-carboxylate (CID 25052868) is methyl (1S,4R,6R)-1-(1,3-benzodioxol-5-yl)-3-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,4R,6R)-1-(1,3-benzodioxol-5-yl)-3-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,4R,6R)-1-(1,3-benzodioxol-5-yl)-3-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohex-2-ene-1-carboxylate is COC(=O)[C@]1(c2ccc3c(c2)OCO3)C=C(Br)[C@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1S,4R,6R)-1-(1,3-benzodioxol-5-yl)-3-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohex-2-ene-1-carboxylate?
The InChIKey is JOXJNSGQHGGGIA-FPDPHYFHSA-N. The full InChI is InChI=1S/C21H29BrO6Si/c1-20(2,3)29(5,6)28-18-10-15(23)14(22)11-21(18,19(24)25-4)13-7-8-16-17(9-13)27-12-26-16/h7-9,11,15,18,23H,10,12H2,1-6H3/t15-,18-,21+/m1/s1.
What are the key properties of methyl (1S,4R,6R)-1-(1,3-benzodioxol-5-yl)-3-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohex-2-ene-1-carboxylate?
methyl (1S,4R,6R)-1-(1,3-benzodioxol-5-yl)-3-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohex-2-ene-1-carboxylate has a molecular weight of 485.45 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,6R)-1-(1,3-benzodioxol-5-yl)-3-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 25052868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).