[(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-[2-[3-(4-acetyloxyphenyl)propanoyl]-3-hydroxyphenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

C34H34O12 — CID 10722720

About [(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-[2-[3-(4-acetyloxyphenyl)propanoyl]-3-hydroxyphenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

[(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-[2-[3-(4-acetyloxyphenyl)propanoyl]-3-hydroxyphenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 10722720) has the molecular formula C34H34O12 and a molecular weight of 634.63 g/mol. Its IUPAC name is [(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-[2-[3-(4-acetyloxyphenyl)propanoyl]-3-hydroxyphenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

• Compound Name: [(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-[2-[3-(4-acetyloxyphenyl)propanoyl]-3-hydroxyphenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
• PubChem CID: 10722720
• Molecular Formula: C34H34O12
• Molecular Weight: 634.63 g/mol
• Exact Mass: 634.21
• IUPAC Name: [(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-[2-[3-(4-acetyloxyphenyl)propanoyl]-3-hydroxyphenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
• SMILES: CC(=O)Oc1ccc(CCC(=O)c2c(O)cccc2O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
• InChI: InChI=1S/C34H34O12/c1-19(35)41-24-15-12-22(13-16-24)14-17-26(39)29-25(38)10-7-11-27(29)44-34-32(43-21(3)37)31(42-20(2)36)30-28(45-34)18-40-33(46-30)23-8-5-4-6-9-23/h4-13,15-16,28,30-34,38H,14,17-18H2,1-3H3/t28-,30-,31+,32-,33?,34-/m1/s1
• InChIKey: KNXRJUYWSYWUEA-LQAWIJMOSA-N
• XLogP: 4.21
• TPSA: 153.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.63
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-[2-[3-(4-acetyloxyphenyl)propanoyl]-3-hydroxyphenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The IUPAC name of [(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-[2-[3-(4-acetyloxyphenyl)propanoyl]-3-hydroxyphenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 10722720) is [(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-[2-[3-(4-acetyloxyphenyl)propanoyl]-3-hydroxyphenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

What is the SMILES notation for [(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-[2-[3-(4-acetyloxyphenyl)propanoyl]-3-hydroxyphenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The canonical SMILES for [(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-[2-[3-(4-acetyloxyphenyl)propanoyl]-3-hydroxyphenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is CC(=O)Oc1ccc(CCC(=O)c2c(O)cccc2O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1.

What is the InChIKey of [(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-[2-[3-(4-acetyloxyphenyl)propanoyl]-3-hydroxyphenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The InChIKey is KNXRJUYWSYWUEA-LQAWIJMOSA-N. The full InChI is InChI=1S/C34H34O12/c1-19(35)41-24-15-12-22(13-16-24)14-17-26(39)29-25(38)10-7-11-27(29)44-34-32(43-21(3)37)31(42-20(2)36)30-28(45-34)18-40-33(46-30)23-8-5-4-6-9-23/h4-13,15-16,28,30-34,38H,14,17-18H2,1-3H3/t28-,30-,31+,32-,33?,34-/m1/s1.

What are the key properties of [(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-[2-[3-(4-acetyloxyphenyl)propanoyl]-3-hydroxyphenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

[(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-[2-[3-(4-acetyloxyphenyl)propanoyl]-3-hydroxyphenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 634.63 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-[2-[3-(4-acetyloxyphenyl)propanoyl]-3-hydroxyphenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 10722720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).