[(3aS,4R,5S,6S,7aS)-5-benzoyloxy-3-benzyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl benzoate

C36H33NO7 — CID 14465869

IUPAC[(3aS,4R,5S,6S,7aS)-5-benzoyloxy-3-benzyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl benzoate
SMILESO=C(OCC1C[C@@H]2OC(=O)N(Cc3ccccc3)[C@@H]2[C@@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C36H33NO7/c38-34(27-17-9-3-10-18-27)42-24-29-21-30-31(37(36(40)43-30)22-25-13-5-1-6-14-25)33(41-23-26-15-7-2-8-16-26)32(29)44-35(39)28-19-11-4-12-20-28/h1-20,29-33H,21-24H2/t29?,30-,31-,32-,33+/m0/s1
InChIKeyPGIHGJCBRAMVJC-DDCZRWHQSA-N
MW591.66 g/mol
LogP6.06
Rot. Bonds10

About [(3aS,4R,5S,6S,7aS)-5-benzoyloxy-3-benzyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl benzoate

[(3aS,4R,5S,6S,7aS)-5-benzoyloxy-3-benzyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl benzoate (PubChem CID 14465869) has the molecular formula C36H33NO7 and a molecular weight of 591.66 g/mol. Its IUPAC name is [(3aS,4R,5S,6S,7aS)-5-benzoyloxy-3-benzyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aS,4R,5S,6S,7aS)-5-benzoyloxy-3-benzyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl benzoate
PubChem CID14465869
Molecular FormulaC36H33NO7
Molecular Weight591.66 g/mol
Exact Mass591.23
IUPAC Name[(3aS,4R,5S,6S,7aS)-5-benzoyloxy-3-benzyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl benzoate
SMILESO=C(OCC1C[C@@H]2OC(=O)N(Cc3ccccc3)[C@@H]2[C@@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C36H33NO7/c38-34(27-17-9-3-10-18-27)42-24-29-21-30-31(37(36(40)43-30)22-25-13-5-1-6-14-25)33(41-23-26-15-7-2-8-16-26)32(29)44-35(39)28-19-11-4-12-20-28/h1-20,29-33H,21-24H2/t29?,30-,31-,32-,33+/m0/s1
InChIKeyPGIHGJCBRAMVJC-DDCZRWHQSA-N
XLogP6.06
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5S,6S,7aS)-5-benzoyloxy-3-benzyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl benzoate?
The IUPAC name of [(3aS,4R,5S,6S,7aS)-5-benzoyloxy-3-benzyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl benzoate (CID 14465869) is [(3aS,4R,5S,6S,7aS)-5-benzoyloxy-3-benzyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl benzoate.
What is the SMILES notation for [(3aS,4R,5S,6S,7aS)-5-benzoyloxy-3-benzyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl benzoate?
The canonical SMILES for [(3aS,4R,5S,6S,7aS)-5-benzoyloxy-3-benzyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl benzoate is O=C(OCC1C[C@@H]2OC(=O)N(Cc3ccccc3)[C@@H]2[C@@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(3aS,4R,5S,6S,7aS)-5-benzoyloxy-3-benzyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl benzoate?
The InChIKey is PGIHGJCBRAMVJC-DDCZRWHQSA-N. The full InChI is InChI=1S/C36H33NO7/c38-34(27-17-9-3-10-18-27)42-24-29-21-30-31(37(36(40)43-30)22-25-13-5-1-6-14-25)33(41-23-26-15-7-2-8-16-26)32(29)44-35(39)28-19-11-4-12-20-28/h1-20,29-33H,21-24H2/t29?,30-,31-,32-,33+/m0/s1.
What are the key properties of [(3aS,4R,5S,6S,7aS)-5-benzoyloxy-3-benzyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl benzoate?
[(3aS,4R,5S,6S,7aS)-5-benzoyloxy-3-benzyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl benzoate has a molecular weight of 591.66 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5S,6S,7aS)-5-benzoyloxy-3-benzyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl benzoate is sourced from PubChem (CID 14465869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).