benzyl (2R,3R,4R,5R)-2-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)pyrrolidine-1-carboxylate

C35H63NO10Si2 — CID 164682223

IUPACbenzyl (2R,3R,4R,5R)-2-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)pyrrolidine-1-carboxylate
SMILESC=C[C@H](OCOC)[C@@H](OCOC)[C@@H]1[C@@H](OCOC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C35H63NO10Si2/c1-15-28(42-23-38-8)31(43-24-39-9)29-32(44-25-40-10)30(46-48(13,14)35(5,6)7)27(22-45-47(11,12)34(2,3)4)36(29)33(37)41-21-26-19-17-16-18-20-26/h15-20,27-32H,1,21-25H2,2-14H3/t27-,28+,29-,30-,31-,32-/m1/s1
InChIKeyMTBOTYGVXKAGKG-YJROXGMRSA-N
MW714.06 g/mol
LogP6.94
Rot. Bonds19

About benzyl (2R,3R,4R,5R)-2-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)pyrrolidine-1-carboxylate

benzyl (2R,3R,4R,5R)-2-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)pyrrolidine-1-carboxylate (PubChem CID 164682223) has the molecular formula C35H63NO10Si2 and a molecular weight of 714.06 g/mol. Its IUPAC name is benzyl (2R,3R,4R,5R)-2-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,4R,5R)-2-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)pyrrolidine-1-carboxylate
PubChem CID164682223
Molecular FormulaC35H63NO10Si2
Molecular Weight714.06 g/mol
Exact Mass713.40
IUPAC Namebenzyl (2R,3R,4R,5R)-2-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)pyrrolidine-1-carboxylate
SMILESC=C[C@H](OCOC)[C@@H](OCOC)[C@@H]1[C@@H](OCOC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C35H63NO10Si2/c1-15-28(42-23-38-8)31(43-24-39-9)29-32(44-25-40-10)30(46-48(13,14)35(5,6)7)27(22-45-47(11,12)34(2,3)4)36(29)33(37)41-21-26-19-17-16-18-20-26/h15-20,27-32H,1,21-25H2,2-14H3/t27-,28+,29-,30-,31-,32-/m1/s1
InChIKeyMTBOTYGVXKAGKG-YJROXGMRSA-N
XLogP6.94
TPSA103.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.06
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6S,9R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-11-(phenylmethoxymethyl)-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecan-4-one
CID 24767489
[(3aR,4R,6R,7S,7aR)-3-acetyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] prop-2-enyl carbonate
CID 101766489
benzyl (3aS,5R,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 134831444
benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-prop-2-enylpyrrolidine-1-carboxylate
CID 134831445
benzyl (3aR,4R,7R,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134877439
benzyl (3aR,4R,6R,7S,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134923928
(4S,5S)-5-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-(phenylmethoxymethoxy)pentyl]-4-ethenyl-1,3-oxazolidin-2-one
CID 134944815
tert-butyl (2R,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydroxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 134962764
tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[(2S,5R)-3-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]methyl]pyrrolidine-1-carboxylate
CID 134969703
tert-butyl (4R)-4-[(S)-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135001557
tert-butyl-[[(4S,6S)-6-[(2R,4R)-4-[(4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]pentan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methoxy]-dimethylsilane
CID 135012008
benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,2-dihydroxyethyl)-3-methylpyrrolidine-1-carboxylate
CID 135013650

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,4R,5R)-2-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R,4R,5R)-2-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)pyrrolidine-1-carboxylate (CID 164682223) is benzyl (2R,3R,4R,5R)-2-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R,4R,5R)-2-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R,4R,5R)-2-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)pyrrolidine-1-carboxylate is C=C[C@H](OCOC)[C@@H](OCOC)[C@@H]1[C@@H](OCOC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3R,4R,5R)-2-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)pyrrolidine-1-carboxylate?
The InChIKey is MTBOTYGVXKAGKG-YJROXGMRSA-N. The full InChI is InChI=1S/C35H63NO10Si2/c1-15-28(42-23-38-8)31(43-24-39-9)29-32(44-25-40-10)30(46-48(13,14)35(5,6)7)27(22-45-47(11,12)34(2,3)4)36(29)33(37)41-21-26-19-17-16-18-20-26/h15-20,27-32H,1,21-25H2,2-14H3/t27-,28+,29-,30-,31-,32-/m1/s1.
What are the key properties of benzyl (2R,3R,4R,5R)-2-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)pyrrolidine-1-carboxylate?
benzyl (2R,3R,4R,5R)-2-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)pyrrolidine-1-carboxylate has a molecular weight of 714.06 g/mol, XLogP of 6.94, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,4R,5R)-2-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164682223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).