methyl 2-[(2R,4R,5R,6S)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]acetate

C33H42O5Si — CID 11757200

IUPACmethyl 2-[(2R,4R,5R,6S)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@@H](c2ccccc2)O[C@@H]([C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C33H42O5Si/c1-24(31-25(2)29(22-30(34)35-6)37-32(38-31)26-16-10-7-11-17-26)23-36-39(33(3,4)5,27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7-21,24-25,29,31-32H,22-23H2,1-6H3/t24-,25-,29-,31+,32-/m1/s1
InChIKeyVNUHLFWVXSZPDR-GKPNBHEZSA-N
MW546.78 g/mol
LogP5.88
Rot. Bonds9

About methyl 2-[(2R,4R,5R,6S)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]acetate

methyl 2-[(2R,4R,5R,6S)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]acetate (PubChem CID 11757200) has the molecular formula C33H42O5Si and a molecular weight of 546.78 g/mol. Its IUPAC name is methyl 2-[(2R,4R,5R,6S)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4R,5R,6S)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]acetate
PubChem CID11757200
Molecular FormulaC33H42O5Si
Molecular Weight546.78 g/mol
Exact Mass546.28
IUPAC Namemethyl 2-[(2R,4R,5R,6S)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@@H](c2ccccc2)O[C@@H]([C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C33H42O5Si/c1-24(31-25(2)29(22-30(34)35-6)37-32(38-31)26-16-10-7-11-17-26)23-36-39(33(3,4)5,27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7-21,24-25,29,31-32H,22-23H2,1-6H3/t24-,25-,29-,31+,32-/m1/s1
InChIKeyVNUHLFWVXSZPDR-GKPNBHEZSA-N
XLogP5.88
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.78
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,4R,5R,6S)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2R,4R,6R)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate
CID 139192800
6,8-Dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
CID 72820101
(2S,3S,5R)-5-(benzyloxy)-3-((tert-butyldimethylsilyl)oxy)-2-hexylhexadecanoic acid
CID 10348166
ethyl (3R)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-hydroxybutanoate
CID 11342644
(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-5-phenylmethoxypentanoic acid
CID 134943635
benzyl (2S*,3R*)-5-(tert-butyldiphenylsilanyloxy)-3-methoxymethoxy-2-(3,4,5-trifluorophenyl)pentanoate
CID 66838992
benzyl (2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoate
CID 90820223
(3R,4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,4-bis(phenylmethoxy)oxan-2-one
CID 140966529
Ethyl 2-[5-benzyl-6-(2-phenylethyl)-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate
CID 144525553
Bn(-2)[Bn(-3)][Bn(-4)][stearoyl(-7)]a-LDManHep1Me6F
CID 162720238
[(2S)-2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-fluoroethyl] octadecanoate
CID 162720241
[2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-fluoroethyl] octadecanoate
CID 175218072

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4R,5R,6S)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of methyl 2-[(2R,4R,5R,6S)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]acetate (CID 11757200) is methyl 2-[(2R,4R,5R,6S)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4R,5R,6S)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4R,5R,6S)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]acetate is COC(=O)C[C@H]1O[C@@H](c2ccccc2)O[C@@H]([C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1C.
What is the InChIKey of methyl 2-[(2R,4R,5R,6S)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]acetate?
The InChIKey is VNUHLFWVXSZPDR-GKPNBHEZSA-N. The full InChI is InChI=1S/C33H42O5Si/c1-24(31-25(2)29(22-30(34)35-6)37-32(38-31)26-16-10-7-11-17-26)23-36-39(33(3,4)5,27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7-21,24-25,29,31-32H,22-23H2,1-6H3/t24-,25-,29-,31+,32-/m1/s1.
What are the key properties of methyl 2-[(2R,4R,5R,6S)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]acetate?
methyl 2-[(2R,4R,5R,6S)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]acetate has a molecular weight of 546.78 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4R,5R,6S)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 11757200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).