[(2R,4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[(6R,7R,8S)-6,7-diacetyloxy-5-methoxy-1,4-dioxaspiro[2.5]octan-8-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

C28H34O15 — CID 11376991

About [(2R,4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[(6R,7R,8S)-6,7-diacetyloxy-5-methoxy-1,4-dioxaspiro[2.5]octan-8-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

[(2R,4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[(6R,7R,8S)-6,7-diacetyloxy-5-methoxy-1,4-dioxaspiro[2.5]octan-8-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 11376991) has the molecular formula C28H34O15 and a molecular weight of 610.57 g/mol. Its IUPAC name is [(2R,4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[(6R,7R,8S)-6,7-diacetyloxy-5-methoxy-1,4-dioxaspiro[2.5]octan-8-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

• Compound Name: [(2R,4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[(6R,7R,8S)-6,7-diacetyloxy-5-methoxy-1,4-dioxaspiro[2.5]octan-8-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
• PubChem CID: 11376991
• Molecular Formula: C28H34O15
• Molecular Weight: 610.57 g/mol
• Exact Mass: 610.19
• IUPAC Name: [(2R,4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[(6R,7R,8S)-6,7-diacetyloxy-5-methoxy-1,4-dioxaspiro[2.5]octan-8-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
• SMILES: COC1OC2(CO2)[C@@H](O[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C28H34O15/c1-13(29)36-20-19-18(11-34-25(41-19)17-9-7-6-8-10-17)40-27(22(20)38-15(3)31)42-24-21(37-14(2)30)23(39-16(4)32)26(33-5)43-28(24)12-35-28/h6-10,18-27H,11-12H2,1-5H3/t18-,19-,20+,21-,22-,23-,24+,25-,26?,27-,28?/m1/s1
• InChIKey: ODMONGGTFUQQHH-IUJDGPRYSA-N
• XLogP: 0.67
• TPSA: 173.11 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.57
LogP ≤ 5	0.67
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[(6R,7R,8S)-6,7-diacetyloxy-5-methoxy-1,4-dioxaspiro[2.5]octan-8-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The IUPAC name of [(2R,4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[(6R,7R,8S)-6,7-diacetyloxy-5-methoxy-1,4-dioxaspiro[2.5]octan-8-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 11376991) is [(2R,4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[(6R,7R,8S)-6,7-diacetyloxy-5-methoxy-1,4-dioxaspiro[2.5]octan-8-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

What is the SMILES notation for [(2R,4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[(6R,7R,8S)-6,7-diacetyloxy-5-methoxy-1,4-dioxaspiro[2.5]octan-8-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The canonical SMILES for [(2R,4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[(6R,7R,8S)-6,7-diacetyloxy-5-methoxy-1,4-dioxaspiro[2.5]octan-8-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is COC1OC2(CO2)[C@@H](O[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[(6R,7R,8S)-6,7-diacetyloxy-5-methoxy-1,4-dioxaspiro[2.5]octan-8-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The InChIKey is ODMONGGTFUQQHH-IUJDGPRYSA-N. The full InChI is InChI=1S/C28H34O15/c1-13(29)36-20-19-18(11-34-25(41-19)17-9-7-6-8-10-17)40-27(22(20)38-15(3)31)42-24-21(37-14(2)30)23(39-16(4)32)26(33-5)43-28(24)12-35-28/h6-10,18-27H,11-12H2,1-5H3/t18-,19-,20+,21-,22-,23-,24+,25-,26?,27-,28?/m1/s1.

What are the key properties of [(2R,4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[(6R,7R,8S)-6,7-diacetyloxy-5-methoxy-1,4-dioxaspiro[2.5]octan-8-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

[(2R,4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[(6R,7R,8S)-6,7-diacetyloxy-5-methoxy-1,4-dioxaspiro[2.5]octan-8-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 610.57 g/mol, XLogP of 0.67, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[(6R,7R,8S)-6,7-diacetyloxy-5-methoxy-1,4-dioxaspiro[2.5]octan-8-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 11376991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).