[(3R,6R)-3,4,5-triacetyloxy-6-[[(6S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate

C31H40O15 — CID 46782183

About [(3R,6R)-3,4,5-triacetyloxy-6-[[(6S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate

[(3R,6R)-3,4,5-triacetyloxy-6-[[(6S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 46782183) has the molecular formula C31H40O15 and a molecular weight of 652.65 g/mol. Its IUPAC name is [(3R,6R)-3,4,5-triacetyloxy-6-[[(6S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,6R)-3,4,5-triacetyloxy-6-[[(6S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 46782183
• Molecular Formula: C31H40O15
• Molecular Weight: 652.65 g/mol
• Exact Mass: 652.24
• IUPAC Name: [(3R,6R)-3,4,5-triacetyloxy-6-[[(6S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: C=CCOC1C(O[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)[C@@H]2OC(c3ccccc3)OCC2O[C@@H]1OC
• InChI: InChI=1S/C31H40O15/c1-7-13-37-27-25(24-22(43-30(27)36-6)15-39-29(45-24)20-11-9-8-10-12-20)46-31-28(42-19(5)35)26(41-18(4)34)23(40-17(3)33)21(44-31)14-38-16(2)32/h7-12,21-31H,1,13-15H2,2-6H3/t21?,22?,23-,24-,25?,26?,27?,28?,29?,30+,31-/m1/s1
• InChIKey: LREVFJBIKFYMNU-ZZZXCJDMSA-N
• XLogP: 1.51
• TPSA: 169.81 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.65
LogP ≤ 5	1.51
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3,4,5-triacetyloxy-6-[[(6S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(3R,6R)-3,4,5-triacetyloxy-6-[[(6S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate (CID 46782183) is [(3R,6R)-3,4,5-triacetyloxy-6-[[(6S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,6R)-3,4,5-triacetyloxy-6-[[(6S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,6R)-3,4,5-triacetyloxy-6-[[(6S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate is C=CCOC1C(O[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)[C@@H]2OC(c3ccccc3)OCC2O[C@@H]1OC.

What is the InChIKey of [(3R,6R)-3,4,5-triacetyloxy-6-[[(6S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is LREVFJBIKFYMNU-ZZZXCJDMSA-N. The full InChI is InChI=1S/C31H40O15/c1-7-13-37-27-25(24-22(43-30(27)36-6)15-39-29(45-24)20-11-9-8-10-12-20)46-31-28(42-19(5)35)26(41-18(4)34)23(40-17(3)33)21(44-31)14-38-16(2)32/h7-12,21-31H,1,13-15H2,2-6H3/t21?,22?,23-,24-,25?,26?,27?,28?,29?,30+,31-/m1/s1.

What are the key properties of [(3R,6R)-3,4,5-triacetyloxy-6-[[(6S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate?

[(3R,6R)-3,4,5-triacetyloxy-6-[[(6S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 652.65 g/mol, XLogP of 1.51, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R)-3,4,5-triacetyloxy-6-[[(6S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 46782183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).