(5S,5aR,8aR,9R)-5-[[(2S,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-2-ethynyl-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

C32H35NO12 — CID 10232871

About (5S,5aR,8aR,9R)-5-[[(2S,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-2-ethynyl-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

(5S,5aR,8aR,9R)-5-[[(2S,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-2-ethynyl-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 10232871) has the molecular formula C32H35NO12 and a molecular weight of 625.63 g/mol. Its IUPAC name is (5S,5aR,8aR,9R)-5-[[(2S,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-2-ethynyl-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: (5S,5aR,8aR,9R)-5-[[(2S,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-2-ethynyl-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: 10232871
• Molecular Formula: C32H35NO12
• Molecular Weight: 625.63 g/mol
• Exact Mass: 625.22
• IUPAC Name: (5S,5aR,8aR,9R)-5-[[(2S,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-2-ethynyl-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: C#C[C@H]1OC[C@H]2O[C@@H](O[C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(O)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)[C@H](N(C)C)[C@@H](O)[C@@H]2O1
• InChI: InChI=1S/C32H35NO12/c1-6-23-39-12-22-30(44-23)28(35)26(33(2)3)32(43-22)45-29-16-10-19-18(41-13-42-19)9-15(16)24(25-17(29)11-40-31(25)36)14-7-20(37-4)27(34)21(8-14)38-5/h1,7-10,17,22-26,28-30,32,34-35H,11-13H2,2-5H3/t17-,22+,23-,24+,25-,26+,28+,29+,30+,32-/m0/s1
• InChIKey: LTSRLHMQYRBDBE-UVQGIIGJSA-N
• XLogP: 1.52
• TPSA: 143.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.63
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,5aR,8aR,9R)-5-[[(2S,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-2-ethynyl-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 (5S,5aR,8aR,9R)-5-[[(2S,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-2-ethynyl-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 10232871) is (5S,5aR,8aR,9R)-5-[[(2S,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-2-ethynyl-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 (5S,5aR,8aR,9R)-5-[[(2S,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-2-ethynyl-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 (5S,5aR,8aR,9R)-5-[[(2S,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-2-ethynyl-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 C#C[C@H]1OC[C@H]2O[C@@H](O[C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(O)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)[C@H](N(C)C)[C@@H](O)[C@@H]2O1.

What is the InChIKey of (5S,5aR,8aR,9R)-5-[[(2S,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-2-ethynyl-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 LTSRLHMQYRBDBE-UVQGIIGJSA-N. The full InChI is InChI=1S/C32H35NO12/c1-6-23-39-12-22-30(44-23)28(35)26(33(2)3)32(43-22)45-29-16-10-19-18(41-13-42-19)9-15(16)24(25-17(29)11-40-31(25)36)14-7-20(37-4)27(34)21(8-14)38-5/h1,7-10,17,22-26,28-30,32,34-35H,11-13H2,2-5H3/t17-,22+,23-,24+,25-,26+,28+,29+,30+,32-/m0/s1.

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

(5S,5aR,8aR,9R)-5-[[(2S,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-2-ethynyl-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 625.63 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,5aR,8aR,9R)-5-[[(2S,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-2-ethynyl-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 10232871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).