(5S,5aR,8aR,9R)-5-[[(2S,4aS,6S,7S,8S,8aR)-8-hydroxy-2-methyl-7-(methylamino)-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

C30H35NO12 — CID 23258778

About (5S,5aR,8aR,9R)-5-[[(2S,4aS,6S,7S,8S,8aR)-8-hydroxy-2-methyl-7-(methylamino)-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

(5S,5aR,8aR,9R)-5-[[(2S,4aS,6S,7S,8S,8aR)-8-hydroxy-2-methyl-7-(methylamino)-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 23258778) has the molecular formula C30H35NO12 and a molecular weight of 601.61 g/mol. Its IUPAC name is (5S,5aR,8aR,9R)-5-[[(2S,4aS,6S,7S,8S,8aR)-8-hydroxy-2-methyl-7-(methylamino)-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: (5S,5aR,8aR,9R)-5-[[(2S,4aS,6S,7S,8S,8aR)-8-hydroxy-2-methyl-7-(methylamino)-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: 23258778
• Molecular Formula: C30H35NO12
• Molecular Weight: 601.61 g/mol
• Exact Mass: 601.22
• IUPAC Name: (5S,5aR,8aR,9R)-5-[[(2S,4aS,6S,7S,8S,8aR)-8-hydroxy-2-methyl-7-(methylamino)-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: CN[C@@H]1[C@@H](O[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)O[C@H]2CO[C@H](C)O[C@@H]2[C@H]1O
• InChI: InChI=1S/C30H35NO12/c1-12-37-10-21-28(41-12)26(33)24(31-2)30(42-21)43-27-15-8-18-17(39-11-40-18)7-14(15)22(23-16(27)9-38-29(23)34)13-5-19(35-3)25(32)20(6-13)36-4/h5-8,12,16,21-24,26-28,30-33H,9-11H2,1-4H3/t12-,16-,21-,22+,23-,24-,26-,27+,28-,30+/m0/s1
• InChIKey: PVLNFOOTRILHFW-TZINMFGNSA-N
• XLogP: 1.57
• TPSA: 152.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.61
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (5S,5aR,8aR,9R)-5-[[(2S,4aS,6S,7S,8S,8aR)-8-hydroxy-2-methyl-7-(methylamino)-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 (5S,5aR,8aR,9R)-5-[[(2S,4aS,6S,7S,8S,8aR)-8-hydroxy-2-methyl-7-(methylamino)-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 23258778) is (5S,5aR,8aR,9R)-5-[[(2S,4aS,6S,7S,8S,8aR)-8-hydroxy-2-methyl-7-(methylamino)-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 (5S,5aR,8aR,9R)-5-[[(2S,4aS,6S,7S,8S,8aR)-8-hydroxy-2-methyl-7-(methylamino)-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 (5S,5aR,8aR,9R)-5-[[(2S,4aS,6S,7S,8S,8aR)-8-hydroxy-2-methyl-7-(methylamino)-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 CN[C@@H]1[C@@H](O[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)O[C@H]2CO[C@H](C)O[C@@H]2[C@H]1O.

What is the InChIKey of (5S,5aR,8aR,9R)-5-[[(2S,4aS,6S,7S,8S,8aR)-8-hydroxy-2-methyl-7-(methylamino)-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 PVLNFOOTRILHFW-TZINMFGNSA-N. The full InChI is InChI=1S/C30H35NO12/c1-12-37-10-21-28(41-12)26(33)24(31-2)30(42-21)43-27-15-8-18-17(39-11-40-18)7-14(15)22(23-16(27)9-38-29(23)34)13-5-19(35-3)25(32)20(6-13)36-4/h5-8,12,16,21-24,26-28,30-33H,9-11H2,1-4H3/t12-,16-,21-,22+,23-,24-,26-,27+,28-,30+/m0/s1.

What are the key properties of (5S,5aR,8aR,9R)-5-[[(2S,4aS,6S,7S,8S,8aR)-8-hydroxy-2-methyl-7-(methylamino)-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?

(5S,5aR,8aR,9R)-5-[[(2S,4aS,6S,7S,8S,8aR)-8-hydroxy-2-methyl-7-(methylamino)-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 601.61 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,5aR,8aR,9R)-5-[[(2S,4aS,6S,7S,8S,8aR)-8-hydroxy-2-methyl-7-(methylamino)-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 23258778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).