benzyl (2R,3R,4R,5S,6R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)azepane-1-carboxylate

C36H39NO7 — CID 11721325

IUPACbenzyl (2R,3R,4R,5S,6R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)azepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](O)[C@H](O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C36H39NO7/c38-32-21-37(36(40)44-25-30-19-11-4-12-20-30)31(26-41-22-27-13-5-1-6-14-27)34(42-23-28-15-7-2-8-16-28)35(33(32)39)43-24-29-17-9-3-10-18-29/h1-20,31-35,38-39H,21-26H2/t31-,32-,33+,34-,35-/m1/s1
InChIKeyUBMKVXBVTUXPKV-CKQPALCZSA-N
MW597.71 g/mol
LogP5.12
Rot. Bonds12

About benzyl (2R,3R,4R,5S,6R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)azepane-1-carboxylate

benzyl (2R,3R,4R,5S,6R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)azepane-1-carboxylate (PubChem CID 11721325) has the molecular formula C36H39NO7 and a molecular weight of 597.71 g/mol. Its IUPAC name is benzyl (2R,3R,4R,5S,6R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)azepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,4R,5S,6R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)azepane-1-carboxylate
PubChem CID11721325
Molecular FormulaC36H39NO7
Molecular Weight597.71 g/mol
Exact Mass597.27
IUPAC Namebenzyl (2R,3R,4R,5S,6R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)azepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](O)[C@H](O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C36H39NO7/c38-32-21-37(36(40)44-25-30-19-11-4-12-20-30)31(26-41-22-27-13-5-1-6-14-27)34(42-23-28-15-7-2-8-16-28)35(33(32)39)43-24-29-17-9-3-10-18-29/h1-20,31-35,38-39H,21-26H2/t31-,32-,33+,34-,35-/m1/s1
InChIKeyUBMKVXBVTUXPKV-CKQPALCZSA-N
XLogP5.12
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.71
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 53355865
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CID 130422396
benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate
CID 102144017
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CID 11610121
benzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 102021266
benzyl (2R,3R,4R)-3-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 86602923
benzyl (2S,5R)-3-acetamido-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 138983723
benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 87455637
benzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 118903379
1-butyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidine-3,4-diol
CID 139292716
benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603
(3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol
CID 135009168

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,4R,5S,6R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)azepane-1-carboxylate?
The IUPAC name of benzyl (2R,3R,4R,5S,6R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)azepane-1-carboxylate (CID 11721325) is benzyl (2R,3R,4R,5S,6R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)azepane-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R,4R,5S,6R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)azepane-1-carboxylate?
The canonical SMILES for benzyl (2R,3R,4R,5S,6R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)azepane-1-carboxylate is O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1.
What is the InChIKey of benzyl (2R,3R,4R,5S,6R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)azepane-1-carboxylate?
The InChIKey is UBMKVXBVTUXPKV-CKQPALCZSA-N. The full InChI is InChI=1S/C36H39NO7/c38-32-21-37(36(40)44-25-30-19-11-4-12-20-30)31(26-41-22-27-13-5-1-6-14-27)34(42-23-28-15-7-2-8-16-28)35(33(32)39)43-24-29-17-9-3-10-18-29/h1-20,31-35,38-39H,21-26H2/t31-,32-,33+,34-,35-/m1/s1.
What are the key properties of benzyl (2R,3R,4R,5S,6R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)azepane-1-carboxylate?
benzyl (2R,3R,4R,5S,6R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)azepane-1-carboxylate has a molecular weight of 597.71 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,4R,5S,6R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)azepane-1-carboxylate is sourced from PubChem (CID 11721325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).