[(3R,4R,6R)-3,4-diacetyloxy-6-[[(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate

C33H40O13 — CID 135018866

About [(3R,4R,6R)-3,4-diacetyloxy-6-[[(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate

[(3R,4R,6R)-3,4-diacetyloxy-6-[[(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 135018866) has the molecular formula C33H40O13 and a molecular weight of 644.67 g/mol. Its IUPAC name is [(3R,4R,6R)-3,4-diacetyloxy-6-[[(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4R,6R)-3,4-diacetyloxy-6-[[(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 135018866
• Molecular Formula: C33H40O13
• Molecular Weight: 644.67 g/mol
• Exact Mass: 644.25
• IUPAC Name: [(3R,4R,6R)-3,4-diacetyloxy-6-[[(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CO[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1O[C@@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(COC(C)=O)O1
• InChI: InChI=1S/C33H40O13/c1-19(34)38-17-25-28(42-21(3)36)24(41-20(2)35)15-27(43-25)45-31-30(39-16-22-11-7-5-8-12-22)29-26(44-33(31)37-4)18-40-32(46-29)23-13-9-6-10-14-23/h5-14,24-33H,15-18H2,1-4H3/t24-,25?,26?,27-,28-,29-,30?,31?,32?,33-/m1/s1
• InChIKey: YZRPRNAHDDZWEQ-GZGXZHQDSA-N
• XLogP: 2.98
• TPSA: 143.51 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.67
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R,4R,6R)-3,4-diacetyloxy-6-[[(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate (CID 135018866) is [(3R,4R,6R)-3,4-diacetyloxy-6-[[(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(3R,4R,6R)-3,4-diacetyloxy-6-[[(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate is CO[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1O[C@@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(COC(C)=O)O1.

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

The InChIKey is YZRPRNAHDDZWEQ-GZGXZHQDSA-N. The full InChI is InChI=1S/C33H40O13/c1-19(34)38-17-25-28(42-21(3)36)24(41-20(2)35)15-27(43-25)45-31-30(39-16-22-11-7-5-8-12-22)29-26(44-33(31)37-4)18-40-32(46-29)23-13-9-6-10-14-23/h5-14,24-33H,15-18H2,1-4H3/t24-,25?,26?,27-,28-,29-,30?,31?,32?,33-/m1/s1.

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

[(3R,4R,6R)-3,4-diacetyloxy-6-[[(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 644.67 g/mol, XLogP of 2.98, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,6R)-3,4-diacetyloxy-6-[[(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 135018866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).