2-[(2R,3R,4R,5S,6R)-2-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione

C28H26N4O6 — CID 10907391

IUPAC2-[(2R,3R,4R,5S,6R)-2-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILES[N-]=[N+]=N[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H26N4O6/c29-31-30-26-23(32-27(34)20-13-7-8-14-21(20)28(32)35)25(37-16-19-11-5-2-6-12-19)24(33)22(38-26)17-36-15-18-9-3-1-4-10-18/h1-14,22-26,33H,15-17H2/t22-,23-,24-,25-,26-/m1/s1
InChIKeyQMPZBVKAXKGNDM-ZFXZZAOISA-N
MW514.54 g/mol
LogP3.85
Rot. Bonds9

About 2-[(2R,3R,4R,5S,6R)-2-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione

2-[(2R,3R,4R,5S,6R)-2-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (PubChem CID 10907391) has the molecular formula C28H26N4O6 and a molecular weight of 514.54 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5S,6R)-2-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R,3R,4R,5S,6R)-2-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
PubChem CID10907391
Molecular FormulaC28H26N4O6
Molecular Weight514.54 g/mol
Exact Mass514.19
IUPAC Name2-[(2R,3R,4R,5S,6R)-2-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILES[N-]=[N+]=N[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H26N4O6/c29-31-30-26-23(32-27(34)20-13-7-8-14-21(20)28(32)35)25(37-16-19-11-5-2-6-12-19)24(33)22(38-26)17-36-15-18-9-3-1-4-10-18/h1-14,22-26,33H,15-17H2/t22-,23-,24-,25-,26-/m1/s1
InChIKeyQMPZBVKAXKGNDM-ZFXZZAOISA-N
XLogP3.85
TPSA134.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,3R,4R,5S,6R)-2-azido-5-[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
CID 66560584
2-[(2R,3R,4R,5S,6R)-5-hydroxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 11353700
2-[(2R,3R,4R,5S,6R)-2-(2-bromoethoxy)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 54186877
[(2R,4aR,6S,7S,8S,8aR)-7-acetyloxy-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 10964320
(2R,3S,4R,5R)-2-azido-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 101099075
5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 23115739
[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 54049120
(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 10528627
(3R,4R,6R)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 59621111
2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
CID 98049477
2-[2-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 172642756
2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 11361963

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5S,6R)-2-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R,3R,4R,5S,6R)-2-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (CID 10907391) is 2-[(2R,3R,4R,5S,6R)-2-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R,3R,4R,5S,6R)-2-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R,3R,4R,5S,6R)-2-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is [N-]=[N+]=N[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2R,3R,4R,5S,6R)-2-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
The InChIKey is QMPZBVKAXKGNDM-ZFXZZAOISA-N. The full InChI is InChI=1S/C28H26N4O6/c29-31-30-26-23(32-27(34)20-13-7-8-14-21(20)28(32)35)25(37-16-19-11-5-2-6-12-19)24(33)22(38-26)17-36-15-18-9-3-1-4-10-18/h1-14,22-26,33H,15-17H2/t22-,23-,24-,25-,26-/m1/s1.
What are the key properties of 2-[(2R,3R,4R,5S,6R)-2-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
2-[(2R,3R,4R,5S,6R)-2-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione has a molecular weight of 514.54 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5S,6R)-2-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 10907391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).