2-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyisoindole-1,3-dione

C42H39NO8 — CID 11767609

IUPAC2-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyisoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1OC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C42H39NO8/c44-40-34-23-13-14-24-35(34)41(45)43(40)51-42-39(49-28-33-21-11-4-12-22-33)38(48-27-32-19-9-3-10-20-32)37(47-26-31-17-7-2-8-18-31)36(50-42)29-46-25-30-15-5-1-6-16-30/h1-24,36-39,42H,25-29H2/t36-,37-,38+,39-,42?/m1/s1
InChIKeyJRWZXQGTIVZLTM-AXGKEHEZSA-N
MW685.77 g/mol
LogP6.91
Rot. Bonds15

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

2-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyisoindole-1,3-dione (PubChem CID 11767609) has the molecular formula C42H39NO8 and a molecular weight of 685.77 g/mol. Its IUPAC name is 2-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyisoindole-1,3-dione
PubChem CID11767609
Molecular FormulaC42H39NO8
Molecular Weight685.77 g/mol
Exact Mass685.27
IUPAC Name2-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyisoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1OC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C42H39NO8/c44-40-34-23-13-14-24-35(34)41(45)43(40)51-42-39(49-28-33-21-11-4-12-22-33)38(48-27-32-19-9-3-10-20-32)37(47-26-31-17-7-2-8-18-31)36(50-42)29-46-25-30-15-5-1-6-16-30/h1-24,36-39,42H,25-29H2/t36-,37-,38+,39-,42?/m1/s1
InChIKeyJRWZXQGTIVZLTM-AXGKEHEZSA-N
XLogP6.91
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.77
LogP ≤ 56.91
H-Bond Donors ≤ 50
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-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyisoindole-1,3-dione?
The IUPAC name of 2-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyisoindole-1,3-dione (CID 11767609) is 2-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyisoindole-1,3-dione.
What is the SMILES notation for 2-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyisoindole-1,3-dione?
The canonical SMILES for 2-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyisoindole-1,3-dione is O=C1c2ccccc2C(=O)N1OC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 2-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyisoindole-1,3-dione?
The InChIKey is JRWZXQGTIVZLTM-AXGKEHEZSA-N. The full InChI is InChI=1S/C42H39NO8/c44-40-34-23-13-14-24-35(34)41(45)43(40)51-42-39(49-28-33-21-11-4-12-22-33)38(48-27-32-19-9-3-10-20-32)37(47-26-31-17-7-2-8-18-31)36(50-42)29-46-25-30-15-5-1-6-16-30/h1-24,36-39,42H,25-29H2/t36-,37-,38+,39-,42?/m1/s1.
What are the key properties of 2-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyisoindole-1,3-dione?
2-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyisoindole-1,3-dione has a molecular weight of 685.77 g/mol, XLogP of 6.91, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyisoindole-1,3-dione is sourced from PubChem (CID 11767609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).