[(3aR,4R,6R,7S,7aR)-7-acetyloxy-3-benzyl-4-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate

C53H52N2O15 — CID 53341852

About [(3aR,4R,6R,7S,7aR)-7-acetyloxy-3-benzyl-4-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate

[(3aR,4R,6R,7S,7aR)-7-acetyloxy-3-benzyl-4-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate (PubChem CID 53341852) has the molecular formula C53H52N2O15 and a molecular weight of 957.00 g/mol. Its IUPAC name is [(3aR,4R,6R,7S,7aR)-7-acetyloxy-3-benzyl-4-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3aR,4R,6R,7S,7aR)-7-acetyloxy-3-benzyl-4-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
• PubChem CID: 53341852
• Molecular Formula: C53H52N2O15
• Molecular Weight: 957.00 g/mol
• Exact Mass: 956.34
• IUPAC Name: [(3aR,4R,6R,7S,7aR)-7-acetyloxy-3-benzyl-4-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
• SMILES: COc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(=O)N(Cc5ccccc5)[C@@H]34)[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C53H52N2O15/c1-32(56)63-31-42-46(65-33(2)57)48-43(54(53(60)70-48)27-34-15-7-4-8-16-34)51(68-42)69-45-41(30-62-28-35-17-9-5-10-18-35)67-52(66-38-25-23-37(61-3)24-26-38)44(47(45)64-29-36-19-11-6-12-20-36)55-49(58)39-21-13-14-22-40(39)50(55)59/h4-26,41-48,51-52H,27-31H2,1-3H3/t41-,42-,43-,44-,45-,46-,47-,48-,51-,52-/m1/s1
• InChIKey: MVRUYDYMJHZJMV-ZLOFRZTOSA-N
• XLogP: 6.26
• TPSA: 184.13 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.00
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,7S,7aR)-7-acetyloxy-3-benzyl-4-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?

The IUPAC name of [(3aR,4R,6R,7S,7aR)-7-acetyloxy-3-benzyl-4-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate (CID 53341852) is [(3aR,4R,6R,7S,7aR)-7-acetyloxy-3-benzyl-4-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate.

What is the SMILES notation for [(3aR,4R,6R,7S,7aR)-7-acetyloxy-3-benzyl-4-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?

The canonical SMILES for [(3aR,4R,6R,7S,7aR)-7-acetyloxy-3-benzyl-4-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate is COc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(=O)N(Cc5ccccc5)[C@@H]34)[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1.

What is the InChIKey of [(3aR,4R,6R,7S,7aR)-7-acetyloxy-3-benzyl-4-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?

The InChIKey is MVRUYDYMJHZJMV-ZLOFRZTOSA-N. The full InChI is InChI=1S/C53H52N2O15/c1-32(56)63-31-42-46(65-33(2)57)48-43(54(53(60)70-48)27-34-15-7-4-8-16-34)51(68-42)69-45-41(30-62-28-35-17-9-5-10-18-35)67-52(66-38-25-23-37(61-3)24-26-38)44(47(45)64-29-36-19-11-6-12-20-36)55-49(58)39-21-13-14-22-40(39)50(55)59/h4-26,41-48,51-52H,27-31H2,1-3H3/t41-,42-,43-,44-,45-,46-,47-,48-,51-,52-/m1/s1.

What are the key properties of [(3aR,4R,6R,7S,7aR)-7-acetyloxy-3-benzyl-4-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?

[(3aR,4R,6R,7S,7aR)-7-acetyloxy-3-benzyl-4-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate has a molecular weight of 957.00 g/mol, XLogP of 6.26, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,7S,7aR)-7-acetyloxy-3-benzyl-4-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate is sourced from PubChem (CID 53341852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).