benzyl N-[(3aR,4R,5R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-[2-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(methoxymethoxy)oxan-2-yl]ethyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]carbamate

C37H61NO13Si — CID 10897977

IUPACbenzyl N-[(3aR,4R,5R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-[2-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(methoxymethoxy)oxan-2-yl]ethyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]carbamate
SMILESCOCO[C@@H]1[C@@H](OCOC)[C@@H](OC)O[C@H](CCC2=C[C@@H](NC(=O)OCc3ccccc3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3OC(C)(C)O[C@H]23)[C@H]1OCOC
InChIInChI=1S/C37H61NO13Si/c1-36(2,3)52(10,11)51-29-26(38-35(39)44-20-24-15-13-12-14-16-24)19-25(28-32(29)50-37(4,5)49-28)17-18-27-30(45-21-40-6)31(46-22-41-7)33(47-23-42-8)34(43-9)48-27/h12-16,19,26-34H,17-18,20-23H2,1-11H3,(H,38,39)/t26-,27-,28-,29-,30-,31+,32-,33-,34+/m1/s1
InChIKeyIQKXTDOWLDKNGQ-ZHLFUQJFSA-N
MW755.97 g/mol
LogP5.25
Rot. Bonds18

About benzyl N-[(3aR,4R,5R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-[2-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(methoxymethoxy)oxan-2-yl]ethyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]carbamate

benzyl N-[(3aR,4R,5R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-[2-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(methoxymethoxy)oxan-2-yl]ethyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]carbamate (PubChem CID 10897977) has the molecular formula C37H61NO13Si and a molecular weight of 755.97 g/mol. Its IUPAC name is benzyl N-[(3aR,4R,5R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-[2-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(methoxymethoxy)oxan-2-yl]ethyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3aR,4R,5R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-[2-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(methoxymethoxy)oxan-2-yl]ethyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]carbamate
PubChem CID10897977
Molecular FormulaC37H61NO13Si
Molecular Weight755.97 g/mol
Exact Mass755.39
IUPAC Namebenzyl N-[(3aR,4R,5R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-[2-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(methoxymethoxy)oxan-2-yl]ethyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]carbamate
SMILESCOCO[C@@H]1[C@@H](OCOC)[C@@H](OC)O[C@H](CCC2=C[C@@H](NC(=O)OCc3ccccc3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3OC(C)(C)O[C@H]23)[C@H]1OCOC
InChIInChI=1S/C37H61NO13Si/c1-36(2,3)52(10,11)51-29-26(38-35(39)44-20-24-15-13-12-14-16-24)19-25(28-32(29)50-37(4,5)49-28)17-18-27-30(45-21-40-6)31(46-22-41-7)33(47-23-42-8)34(43-9)48-27/h12-16,19,26-34H,17-18,20-23H2,1-11H3,(H,38,39)/t26-,27-,28-,29-,30-,31+,32-,33-,34+/m1/s1
InChIKeyIQKXTDOWLDKNGQ-ZHLFUQJFSA-N
XLogP5.25
TPSA139.86 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.97
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}

Analyze benzyl N-[(3aR,4R,5R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-[2-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(methoxymethoxy)oxan-2-yl]ethyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]carbamate with MolForge

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Related Compounds

alpha-D-Glucopyranoside, methyl 2-deoxy-2-(((phenylmethoxy)carbonyl)amino)-, 3,4,6-triacetate
CID 13474538
2-(benzyloxycarbonylamino)ethyl 3,4,6-tri-O-acetyl-2-benzyloxycarbonylamino-2-deoxy-beta-d-glucopyranoside
CID 11707114
[(3S,6S)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 68397198
TBDMS(-6)GlcNAc3Ac4F(a)-O-Bn
CID 162454419
benzyl N-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-methyloxolan-3-yl]carbamate
CID 10506136
benzyl N-[(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)butan-2-yl]carbamate
CID 10939048
tert-butyl N-[(2S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate
CID 11239171
benzyl N-[1-[(2R,3R,4S,6R)-4-methoxy-6-[[(2R)-5-methoxyoxolan-2-yl]methyl]-5,5-dimethyl-3-(oxolan-2-yloxymethoxy)oxan-2-yl]-2-phenylethyl]carbamate
CID 25105155
benzyl N-[(4aS,6R,8S,8aR)-8-methoxy-6-[[(2R)-5-methoxyoxolan-2-yl]methyl]-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]carbamate
CID 25105156
[(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 56926662
benzyl N-[(4R,5S,6S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-5-yl]carbamate
CID 60194958
[(3R,6S)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 134832189

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3aR,4R,5R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-[2-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(methoxymethoxy)oxan-2-yl]ethyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]carbamate?
The IUPAC name of benzyl N-[(3aR,4R,5R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-[2-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(methoxymethoxy)oxan-2-yl]ethyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]carbamate (CID 10897977) is benzyl N-[(3aR,4R,5R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-[2-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(methoxymethoxy)oxan-2-yl]ethyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]carbamate.
What is the SMILES notation for benzyl N-[(3aR,4R,5R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-[2-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(methoxymethoxy)oxan-2-yl]ethyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]carbamate?
The canonical SMILES for benzyl N-[(3aR,4R,5R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-[2-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(methoxymethoxy)oxan-2-yl]ethyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]carbamate is COCO[C@@H]1[C@@H](OCOC)[C@@H](OC)O[C@H](CCC2=C[C@@H](NC(=O)OCc3ccccc3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3OC(C)(C)O[C@H]23)[C@H]1OCOC.
What is the InChIKey of benzyl N-[(3aR,4R,5R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-[2-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(methoxymethoxy)oxan-2-yl]ethyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]carbamate?
The InChIKey is IQKXTDOWLDKNGQ-ZHLFUQJFSA-N. The full InChI is InChI=1S/C37H61NO13Si/c1-36(2,3)52(10,11)51-29-26(38-35(39)44-20-24-15-13-12-14-16-24)19-25(28-32(29)50-37(4,5)49-28)17-18-27-30(45-21-40-6)31(46-22-41-7)33(47-23-42-8)34(43-9)48-27/h12-16,19,26-34H,17-18,20-23H2,1-11H3,(H,38,39)/t26-,27-,28-,29-,30-,31+,32-,33-,34+/m1/s1.
What are the key properties of benzyl N-[(3aR,4R,5R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-[2-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(methoxymethoxy)oxan-2-yl]ethyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]carbamate?
benzyl N-[(3aR,4R,5R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-[2-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(methoxymethoxy)oxan-2-yl]ethyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]carbamate has a molecular weight of 755.97 g/mol, XLogP of 5.25, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3aR,4R,5R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-[2-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(methoxymethoxy)oxan-2-yl]ethyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]carbamate is sourced from PubChem (CID 10897977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).