(3S,4S,5R,6R,7S)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol

C28H33NO5 — CID 134867186

IUPAC(3S,4S,5R,6R,7S)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol
SMILESO[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)NC[C@@H]1O
InChIInChI=1S/C28H33NO5/c30-25-16-29-24(20-32-17-21-10-4-1-5-11-21)27(33-18-22-12-6-2-7-13-22)28(26(25)31)34-19-23-14-8-3-9-15-23/h1-15,24-31H,16-20H2/t24-,25-,26-,27+,28+/m0/s1
InChIKeyIUHWDIIMNXCEBW-APNLASKRSA-N
MW463.57 g/mol
LogP3.07
Rot. Bonds10

About (3S,4S,5R,6R,7S)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol

(3S,4S,5R,6R,7S)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol (PubChem CID 134867186) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is (3S,4S,5R,6R,7S)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol.

Molecular Properties

Compound Name(3S,4S,5R,6R,7S)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol
PubChem CID134867186
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Name(3S,4S,5R,6R,7S)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol
SMILESO[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)NC[C@@H]1O
InChIInChI=1S/C28H33NO5/c30-25-16-29-24(20-32-17-21-10-4-1-5-11-21)27(33-18-22-12-6-2-7-13-22)28(26(25)31)34-19-23-14-8-3-9-15-23/h1-15,24-31H,16-20H2/t24-,25-,26-,27+,28+/m0/s1
InChIKeyIUHWDIIMNXCEBW-APNLASKRSA-N
XLogP3.07
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,4S,5R,6R,7S)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol with MolForge

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Related Compounds

Deoxynojirimycin Tetrabenzyl Ether
CID 11027759
(2S,6R,7S)-2-(hydroxymethyl)-7-methoxy-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-1,4-oxazepan-6-ol
CID 21573885
[(2R,4S,5S)-5-amino-4-[(2S,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxyazepan-2-yl]methanol
CID 44375870
N-[2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 313289
N-[5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 314450
2,3,4,6-Tetra-O-benzyl-1-deoxynojirimycin Hydrochloric Acid Salt
CID 57369853
(2R,3R,4R,5S)-3,4,5-Tris(phenylmethoxy)-2-[(phenylmethoxy)methyl]piperidine Hydrochloride
CID 71752407
3,4,5-Tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride
CID 76522009
8-Indolizinol, octahydro-1,6,7-tris(phenylmethoxy)-, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 97545952
(2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride
CID 131632833
(3R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride
CID 131700684
N-[(2S,3R,4R,5S,6R)-4-hydroxy-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 15173454

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6R,7S)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol?
The IUPAC name of (3S,4S,5R,6R,7S)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol (CID 134867186) is (3S,4S,5R,6R,7S)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol.
What is the SMILES notation for (3S,4S,5R,6R,7S)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol?
The canonical SMILES for (3S,4S,5R,6R,7S)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol is O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)NC[C@@H]1O.
What is the InChIKey of (3S,4S,5R,6R,7S)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol?
The InChIKey is IUHWDIIMNXCEBW-APNLASKRSA-N. The full InChI is InChI=1S/C28H33NO5/c30-25-16-29-24(20-32-17-21-10-4-1-5-11-21)27(33-18-22-12-6-2-7-13-22)28(26(25)31)34-19-23-14-8-3-9-15-23/h1-15,24-31H,16-20H2/t24-,25-,26-,27+,28+/m0/s1.
What are the key properties of (3S,4S,5R,6R,7S)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol?
(3S,4S,5R,6R,7S)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol has a molecular weight of 463.57 g/mol, XLogP of 3.07, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6R,7S)-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol is sourced from PubChem (CID 134867186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).