(9R)-5-[[(6R)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

C28H30O12 — CID 163449656

About (9R)-5-[[(6R)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

(9R)-5-[[(6R)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (PubChem CID 163449656) has the molecular formula C28H30O12 and a molecular weight of 558.54 g/mol. Its IUPAC name is (9R)-5-[[(6R)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

Molecular Properties

• Compound Name: (9R)-5-[[(6R)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
• PubChem CID: 163449656
• Molecular Formula: C28H30O12
• Molecular Weight: 558.54 g/mol
• Exact Mass: 558.17
• IUPAC Name: (9R)-5-[[(6R)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
• SMILES: COc1cc([C@@H]2c3cc4c(cc3C(O[C@H]3CC(O)C5OCOCC5O3)C3COC(=O)C32)OCO4)cc(OC)c1O
• InChI: InChI=1S/C28H30O12/c1-32-19-3-12(4-20(33-2)25(19)30)23-13-5-17-18(37-11-36-17)6-14(13)26(15-8-35-28(31)24(15)23)40-22-7-16(29)27-21(39-22)9-34-10-38-27/h3-6,15-16,21-24,26-27,29-30H,7-11H2,1-2H3/t15?,16?,21?,22-,23+,24?,26?,27?/m0/s1
• InChIKey: BFNSXKDHRBMWLY-SMZCNMFOSA-N
• XLogP: 1.98
• TPSA: 140.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.54
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (9R)-5-[[(6R)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?

The IUPAC name of (9R)-5-[[(6R)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CID 163449656) is (9R)-5-[[(6R)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

What is the SMILES notation for (9R)-5-[[(6R)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?

The canonical SMILES for (9R)-5-[[(6R)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3C(O[C@H]3CC(O)C5OCOCC5O3)C3COC(=O)C32)OCO4)cc(OC)c1O.

What is the InChIKey of (9R)-5-[[(6R)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?

The InChIKey is BFNSXKDHRBMWLY-SMZCNMFOSA-N. The full InChI is InChI=1S/C28H30O12/c1-32-19-3-12(4-20(33-2)25(19)30)23-13-5-17-18(37-11-36-17)6-14(13)26(15-8-35-28(31)24(15)23)40-22-7-16(29)27-21(39-22)9-34-10-38-27/h3-6,15-16,21-24,26-27,29-30H,7-11H2,1-2H3/t15?,16?,21?,22-,23+,24?,26?,27?/m0/s1.

What are the key properties of (9R)-5-[[(6R)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?

(9R)-5-[[(6R)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one has a molecular weight of 558.54 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-5-[[(6R)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 163449656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).