[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-diethoxyphosphanyloxyoxolan-3-yl] 3,4,5-trimethoxybenzoate

C35H47O10PSi — CID 11115123

IUPAC[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-diethoxyphosphanyloxyoxolan-3-yl] 3,4,5-trimethoxybenzoate
SMILESCCOP(OCC)OC1C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C35H47O10PSi/c1-9-40-46(41-10-2)45-32-23-28(44-34(36)25-21-29(37-6)33(39-8)30(22-25)38-7)31(43-32)24-42-47(35(3,4)5,26-17-13-11-14-18-26)27-19-15-12-16-20-27/h11-22,28,31-32H,9-10,23-24H2,1-8H3/t28-,31+,32?/m0/s1
InChIKeyGWSVCEAGSIMFKA-KBIZUEHRSA-N
MW686.81 g/mol
LogP6.25
Rot. Bonds16

About [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-diethoxyphosphanyloxyoxolan-3-yl] 3,4,5-trimethoxybenzoate

[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-diethoxyphosphanyloxyoxolan-3-yl] 3,4,5-trimethoxybenzoate (PubChem CID 11115123) has the molecular formula C35H47O10PSi and a molecular weight of 686.81 g/mol. Its IUPAC name is [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-diethoxyphosphanyloxyoxolan-3-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-diethoxyphosphanyloxyoxolan-3-yl] 3,4,5-trimethoxybenzoate
PubChem CID11115123
Molecular FormulaC35H47O10PSi
Molecular Weight686.81 g/mol
Exact Mass686.27
IUPAC Name[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-diethoxyphosphanyloxyoxolan-3-yl] 3,4,5-trimethoxybenzoate
SMILESCCOP(OCC)OC1C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C35H47O10PSi/c1-9-40-46(41-10-2)45-32-23-28(44-34(36)25-21-29(37-6)33(39-8)30(22-25)38-7)31(43-32)24-42-47(35(3,4)5,26-17-13-11-14-18-26)27-19-15-12-16-20-27/h11-22,28,31-32H,9-10,23-24H2,1-8H3/t28-,31+,32?/m0/s1
InChIKeyGWSVCEAGSIMFKA-KBIZUEHRSA-N
XLogP6.25
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxyoxolan-3-yl] benzoate
CID 59157894
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 171122774
[(2R,3S,5R)-5-diethoxyphosphanyloxy-3-fluorooxolan-2-yl]methyl benzoate
CID 11142915
[(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 166444221
(2R,3S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxyoxane-3,4-diol
CID 11683418
[(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate
CID 56651565
[(2R,5R)-3-benzoyloxy-5-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl benzoate
CID 70918304
(2R,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2-hydroxypropan-2-yloxy)oxolan-3-ol
CID 144948924
[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657
(2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxyoxolane-3-carbonitrile
CID 70226546
[(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 71776144
cis-ethyl (1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carboxylate
CID 131735737

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-diethoxyphosphanyloxyoxolan-3-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-diethoxyphosphanyloxyoxolan-3-yl] 3,4,5-trimethoxybenzoate (CID 11115123) is [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-diethoxyphosphanyloxyoxolan-3-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-diethoxyphosphanyloxyoxolan-3-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-diethoxyphosphanyloxyoxolan-3-yl] 3,4,5-trimethoxybenzoate is CCOP(OCC)OC1C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-diethoxyphosphanyloxyoxolan-3-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is GWSVCEAGSIMFKA-KBIZUEHRSA-N. The full InChI is InChI=1S/C35H47O10PSi/c1-9-40-46(41-10-2)45-32-23-28(44-34(36)25-21-29(37-6)33(39-8)30(22-25)38-7)31(43-32)24-42-47(35(3,4)5,26-17-13-11-14-18-26)27-19-15-12-16-20-27/h11-22,28,31-32H,9-10,23-24H2,1-8H3/t28-,31+,32?/m0/s1.
What are the key properties of [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-diethoxyphosphanyloxyoxolan-3-yl] 3,4,5-trimethoxybenzoate?
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-diethoxyphosphanyloxyoxolan-3-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 686.81 g/mol, XLogP of 6.25, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-diethoxyphosphanyloxyoxolan-3-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 11115123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).