[(2R,3S,4S,5R,6S)-6-[(2S,3R)-2-amino-3-phenylmethoxyhexoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 3-phenylpropanoate

C49H57NO8 — CID 174274530

IUPAC[(2R,3S,4S,5R,6S)-6-[(2S,3R)-2-amino-3-phenylmethoxyhexoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 3-phenylpropanoate
SMILESCCC[C@@H](OCc1ccccc1)[C@@H](N)CO[C@H]1O[C@H](COC(=O)CCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C49H57NO8/c1-2-18-43(52-31-38-21-10-4-11-22-38)42(50)35-57-49-48(56-34-41-27-16-7-17-28-41)47(55-33-40-25-14-6-15-26-40)46(54-32-39-23-12-5-13-24-39)44(58-49)36-53-45(51)30-29-37-19-8-3-9-20-37/h3-17,19-28,42-44,46-49H,2,18,29-36,50H2,1H3/t42-,43+,44+,46-,47-,48+,49-/m0/s1
InChIKeyPJUYJORTEPQYNM-ZAQZFMKZSA-N
MW787.99 g/mol
LogP8.37
Rot. Bonds23

About [(2R,3S,4S,5R,6S)-6-[(2S,3R)-2-amino-3-phenylmethoxyhexoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 3-phenylpropanoate

[(2R,3S,4S,5R,6S)-6-[(2S,3R)-2-amino-3-phenylmethoxyhexoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 3-phenylpropanoate (PubChem CID 174274530) has the molecular formula C49H57NO8 and a molecular weight of 787.99 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2S,3R)-2-amino-3-phenylmethoxyhexoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 3-phenylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[(2S,3R)-2-amino-3-phenylmethoxyhexoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 3-phenylpropanoate
PubChem CID174274530
Molecular FormulaC49H57NO8
Molecular Weight787.99 g/mol
Exact Mass787.41
IUPAC Name[(2R,3S,4S,5R,6S)-6-[(2S,3R)-2-amino-3-phenylmethoxyhexoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 3-phenylpropanoate
SMILESCCC[C@@H](OCc1ccccc1)[C@@H](N)CO[C@H]1O[C@H](COC(=O)CCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C49H57NO8/c1-2-18-43(52-31-38-21-10-4-11-22-38)42(50)35-57-49-48(56-34-41-27-16-7-17-28-41)47(55-33-40-25-14-6-15-26-40)46(54-32-39-23-12-5-13-24-39)44(58-49)36-53-45(51)30-29-37-19-8-3-9-20-37/h3-17,19-28,42-44,46-49H,2,18,29-36,50H2,1H3/t42-,43+,44+,46-,47-,48+,49-/m0/s1
InChIKeyPJUYJORTEPQYNM-ZAQZFMKZSA-N
XLogP8.37
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.99
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,4S,5R,6S)-6-[(2S,3R)-2-amino-3-phenylmethoxyhexoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 3-phenylpropanoate with MolForge

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Related Compounds

(2R,3S,4S)-4-amino-3-phenylmethoxy-5-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentan-2-ol
CID 174135985
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5S)-3-[(2R,3S,4R,5R)-5-(hexadecanoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl hexadecanoate
CID 46894371
[(3R,4S,6R)-3-methyl-6-[(2R,5S)-3-methyl-6-(pentanoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl hexanoate
CID 70905905
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate
CID 71546208
ethyl 2-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]acetate
CID 142688383
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(2R,3R,4R,5R)-5,6-dihydroxy-4-pentanoyloxy-3-phenylmethoxyoxan-2-yl]methyl pentanoate
CID 121434664
[(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-6-(hexadecanoyloxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate
CID 71819470
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 71732637
1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol
CID 59819467
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2S,3R)-2-amino-3-phenylmethoxyhexoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 3-phenylpropanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2S,3R)-2-amino-3-phenylmethoxyhexoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 3-phenylpropanoate (CID 174274530) is [(2R,3S,4S,5R,6S)-6-[(2S,3R)-2-amino-3-phenylmethoxyhexoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 3-phenylpropanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(2S,3R)-2-amino-3-phenylmethoxyhexoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 3-phenylpropanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2S,3R)-2-amino-3-phenylmethoxyhexoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 3-phenylpropanoate is CCC[C@@H](OCc1ccccc1)[C@@H](N)CO[C@H]1O[C@H](COC(=O)CCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(2S,3R)-2-amino-3-phenylmethoxyhexoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 3-phenylpropanoate?
The InChIKey is PJUYJORTEPQYNM-ZAQZFMKZSA-N. The full InChI is InChI=1S/C49H57NO8/c1-2-18-43(52-31-38-21-10-4-11-22-38)42(50)35-57-49-48(56-34-41-27-16-7-17-28-41)47(55-33-40-25-14-6-15-26-40)46(54-32-39-23-12-5-13-24-39)44(58-49)36-53-45(51)30-29-37-19-8-3-9-20-37/h3-17,19-28,42-44,46-49H,2,18,29-36,50H2,1H3/t42-,43+,44+,46-,47-,48+,49-/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[(2S,3R)-2-amino-3-phenylmethoxyhexoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 3-phenylpropanoate?
[(2R,3S,4S,5R,6S)-6-[(2S,3R)-2-amino-3-phenylmethoxyhexoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 3-phenylpropanoate has a molecular weight of 787.99 g/mol, XLogP of 8.37, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[(2S,3R)-2-amino-3-phenylmethoxyhexoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 3-phenylpropanoate is sourced from PubChem (CID 174274530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).