methyl (1S,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexane-1-carboxylate

C20H42O6Si2 — CID 67765223

IUPACmethyl (1S,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(O)C[C@@H](CC(C)(C)[Si](C)(C)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C20H42O6Si2/c1-18(2,3)28(9,10)26-15-13-20(23,17(22)25-6)12-14(16(15)21)11-19(4,5)27(7,8)24/h14-16,21,23-24H,11-13H2,1-10H3/t14-,15-,16-,20+/m1/s1
InChIKeyFXCAPSKJRVMCCT-NLDJYOPPSA-N
MW434.72 g/mol
LogP3.42
Rot. Bonds6

About methyl (1S,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexane-1-carboxylate

methyl (1S,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexane-1-carboxylate (PubChem CID 67765223) has the molecular formula C20H42O6Si2 and a molecular weight of 434.72 g/mol. Its IUPAC name is methyl (1S,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexane-1-carboxylate
PubChem CID67765223
Molecular FormulaC20H42O6Si2
Molecular Weight434.72 g/mol
Exact Mass434.25
IUPAC Namemethyl (1S,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(O)C[C@@H](CC(C)(C)[Si](C)(C)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C20H42O6Si2/c1-18(2,3)28(9,10)26-15-13-20(23,17(22)25-6)12-14(16(15)21)11-19(4,5)27(7,8)24/h14-16,21,23-24H,11-13H2,1-10H3/t14-,15-,16-,20+/m1/s1
InChIKeyFXCAPSKJRVMCCT-NLDJYOPPSA-N
XLogP3.42
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.72
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexane-1-carboxylate (CID 67765223) is methyl (1S,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexane-1-carboxylate is COC(=O)[C@]1(O)C[C@@H](CC(C)(C)[Si](C)(C)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of methyl (1S,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexane-1-carboxylate?
The InChIKey is FXCAPSKJRVMCCT-NLDJYOPPSA-N. The full InChI is InChI=1S/C20H42O6Si2/c1-18(2,3)28(9,10)26-15-13-20(23,17(22)25-6)12-14(16(15)21)11-19(4,5)27(7,8)24/h14-16,21,23-24H,11-13H2,1-10H3/t14-,15-,16-,20+/m1/s1.
What are the key properties of methyl (1S,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexane-1-carboxylate?
methyl (1S,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexane-1-carboxylate has a molecular weight of 434.72 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 67765223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).