[(7aR)-3-acetyl-7-acetyloxy-4-[[(6S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate

C34H39NO14 — CID 135019111

About [(7aR)-3-acetyl-7-acetyloxy-4-[[(6S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate

[(7aR)-3-acetyl-7-acetyloxy-4-[[(6S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate (PubChem CID 135019111) has the molecular formula C34H39NO14 and a molecular weight of 685.68 g/mol. Its IUPAC name is [(7aR)-3-acetyl-7-acetyloxy-4-[[(6S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-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: [(7aR)-3-acetyl-7-acetyloxy-4-[[(6S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
• PubChem CID: 135019111
• Molecular Formula: C34H39NO14
• Molecular Weight: 685.68 g/mol
• Exact Mass: 685.24
• IUPAC Name: [(7aR)-3-acetyl-7-acetyloxy-4-[[(6S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
• SMILES: CO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(OC2OC(COC(C)=O)C(OC(C)=O)[C@@H]3OC(=O)N(C(C)=O)C23)C1OCc1ccccc1
• InChI: InChI=1S/C34H39NO14/c1-18(36)35-25-28(49-34(35)39)26(44-20(3)38)23(16-41-19(2)37)45-32(25)48-29-27-24(17-43-31(47-27)22-13-9-6-10-14-22)46-33(40-4)30(29)42-15-21-11-7-5-8-12-21/h5-14,23-33H,15-17H2,1-4H3/t23?,24?,25?,26?,27-,28-,29?,30?,31?,32?,33+/m1/s1
• InChIKey: MJUUXRBNRBQGAX-TZUPTIKRSA-N
• XLogP: 2.40
• TPSA: 163.82 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.68
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7aR)-3-acetyl-7-acetyloxy-4-[[(6S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-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 [(7aR)-3-acetyl-7-acetyloxy-4-[[(6S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate (CID 135019111) is [(7aR)-3-acetyl-7-acetyloxy-4-[[(6S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-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 [(7aR)-3-acetyl-7-acetyloxy-4-[[(6S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-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 [(7aR)-3-acetyl-7-acetyloxy-4-[[(6S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate is CO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(OC2OC(COC(C)=O)C(OC(C)=O)[C@@H]3OC(=O)N(C(C)=O)C23)C1OCc1ccccc1.

What is the InChIKey of [(7aR)-3-acetyl-7-acetyloxy-4-[[(6S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?

The InChIKey is MJUUXRBNRBQGAX-TZUPTIKRSA-N. The full InChI is InChI=1S/C34H39NO14/c1-18(36)35-25-28(49-34(35)39)26(44-20(3)38)23(16-41-19(2)37)45-32(25)48-29-27-24(17-43-31(47-27)22-13-9-6-10-14-22)46-33(40-4)30(29)42-15-21-11-7-5-8-12-21/h5-14,23-33H,15-17H2,1-4H3/t23?,24?,25?,26?,27-,28-,29?,30?,31?,32?,33+/m1/s1.

What are the key properties of [(7aR)-3-acetyl-7-acetyloxy-4-[[(6S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?

[(7aR)-3-acetyl-7-acetyloxy-4-[[(6S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-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 685.68 g/mol, XLogP of 2.40, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(7aR)-3-acetyl-7-acetyloxy-4-[[(6S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-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 135019111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).