2-[(2R,3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione

C28H27NO8 — CID 68719276

IUPAC2-[(2R,3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
SMILESCOc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OCc3ccccc3)[C@@H]2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H27NO8/c1-34-18-11-13-19(14-12-18)36-28-23(29-26(32)20-9-5-6-10-21(20)27(29)33)25(24(31)22(15-30)37-28)35-16-17-7-3-2-4-8-17/h2-14,22-25,28,30-31H,15-16H2,1H3/t22-,23+,24-,25-,28+/m1/s1
InChIKeyZWFNEOGZZUQQDV-SMOQRCJMSA-N
MW505.52 g/mol
LogP2.40
Rot. Bonds8

About 2-[(2R,3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione

2-[(2R,3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione (PubChem CID 68719276) has the molecular formula C28H27NO8 and a molecular weight of 505.52 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R,3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
PubChem CID68719276
Molecular FormulaC28H27NO8
Molecular Weight505.52 g/mol
Exact Mass505.17
IUPAC Name2-[(2R,3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
SMILESCOc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OCc3ccccc3)[C@@H]2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H27NO8/c1-34-18-11-13-19(14-12-18)36-28-23(29-26(32)20-9-5-6-10-21(20)27(29)33)25(24(31)22(15-30)37-28)35-16-17-7-3-2-4-8-17/h2-14,22-25,28,30-31H,15-16H2,1H3/t22-,23+,24-,25-,28+/m1/s1
InChIKeyZWFNEOGZZUQQDV-SMOQRCJMSA-N
XLogP2.40
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R,3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione (CID 68719276) is 2-[(2R,3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R,3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R,3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione is COc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OCc3ccccc3)[C@@H]2N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(2R,3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione?
The InChIKey is ZWFNEOGZZUQQDV-SMOQRCJMSA-N. The full InChI is InChI=1S/C28H27NO8/c1-34-18-11-13-19(14-12-18)36-28-23(29-26(32)20-9-5-6-10-21(20)27(29)33)25(24(31)22(15-30)37-28)35-16-17-7-3-2-4-8-17/h2-14,22-25,28,30-31H,15-16H2,1H3/t22-,23+,24-,25-,28+/m1/s1.
What are the key properties of 2-[(2R,3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione?
2-[(2R,3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione has a molecular weight of 505.52 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 68719276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).