[(4aR,6S,7R,8R,8aS)-7-[acetyl(benzoyl)amino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate

C36H33NO8 — CID 44663262

IUPAC[(4aR,6S,7R,8R,8aS)-7-[acetyl(benzoyl)amino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
SMILESCC(=O)N(C(=O)c1ccccc1)[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C36H33NO8/c1-24(38)37(33(39)26-16-8-3-9-17-26)30-32(44-34(40)27-18-10-4-11-19-27)31-29(23-42-35(45-31)28-20-12-5-13-21-28)43-36(30)41-22-25-14-6-2-7-15-25/h2-21,29-32,35-36H,22-23H2,1H3/t29-,30-,31-,32-,35?,36+/m1/s1
InChIKeyWWUBWKQCUKBTCI-LFUHMNMUSA-N
MW607.66 g/mol
LogP5.33
Rot. Bonds8

About [(4aR,6S,7R,8R,8aS)-7-[acetyl(benzoyl)amino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate

[(4aR,6S,7R,8R,8aS)-7-[acetyl(benzoyl)amino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate (PubChem CID 44663262) has the molecular formula C36H33NO8 and a molecular weight of 607.66 g/mol. Its IUPAC name is [(4aR,6S,7R,8R,8aS)-7-[acetyl(benzoyl)amino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate.

Molecular Properties

Compound Name[(4aR,6S,7R,8R,8aS)-7-[acetyl(benzoyl)amino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
PubChem CID44663262
Molecular FormulaC36H33NO8
Molecular Weight607.66 g/mol
Exact Mass607.22
IUPAC Name[(4aR,6S,7R,8R,8aS)-7-[acetyl(benzoyl)amino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
SMILESCC(=O)N(C(=O)c1ccccc1)[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C36H33NO8/c1-24(38)37(33(39)26-16-8-3-9-17-26)30-32(44-34(40)27-18-10-4-11-19-27)31-29(23-42-35(45-31)28-20-12-5-13-21-28)43-36(30)41-22-25-14-6-2-7-15-25/h2-21,29-32,35-36H,22-23H2,1H3/t29-,30-,31-,32-,35?,36+/m1/s1
InChIKeyWWUBWKQCUKBTCI-LFUHMNMUSA-N
XLogP5.33
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.66
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(4aR,6S,7R,8R,8aS)-7-[acetyl(benzoyl)amino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8R,8aS)-7-[acetyl(benzoyl)amino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The IUPAC name of [(4aR,6S,7R,8R,8aS)-7-[acetyl(benzoyl)amino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate (CID 44663262) is [(4aR,6S,7R,8R,8aS)-7-[acetyl(benzoyl)amino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate.
What is the SMILES notation for [(4aR,6S,7R,8R,8aS)-7-[acetyl(benzoyl)amino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The canonical SMILES for [(4aR,6S,7R,8R,8aS)-7-[acetyl(benzoyl)amino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate is CC(=O)N(C(=O)c1ccccc1)[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(4aR,6S,7R,8R,8aS)-7-[acetyl(benzoyl)amino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The InChIKey is WWUBWKQCUKBTCI-LFUHMNMUSA-N. The full InChI is InChI=1S/C36H33NO8/c1-24(38)37(33(39)26-16-8-3-9-17-26)30-32(44-34(40)27-18-10-4-11-19-27)31-29(23-42-35(45-31)28-20-12-5-13-21-28)43-36(30)41-22-25-14-6-2-7-15-25/h2-21,29-32,35-36H,22-23H2,1H3/t29-,30-,31-,32-,35?,36+/m1/s1.
What are the key properties of [(4aR,6S,7R,8R,8aS)-7-[acetyl(benzoyl)amino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
[(4aR,6S,7R,8R,8aS)-7-[acetyl(benzoyl)amino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate has a molecular weight of 607.66 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7R,8R,8aS)-7-[acetyl(benzoyl)amino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate is sourced from PubChem (CID 44663262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).