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

C33H38O15S — CID 10290307

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

(8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-[4-(2,3-dihydroxypropoxycarbothioyloxy)-3,5-dimethoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (PubChem CID 10290307) has the molecular formula C33H38O15S and a molecular weight of 706.72 g/mol. Its IUPAC name is (8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-[4-(2,3-dihydroxypropoxycarbothioyloxy)-3,5-dimethoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

Molecular Properties

• Compound Name: (8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-[4-(2,3-dihydroxypropoxycarbothioyloxy)-3,5-dimethoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
• PubChem CID: 10290307
• Molecular Formula: C33H38O15S
• Molecular Weight: 706.72 g/mol
• Exact Mass: 706.19
• IUPAC Name: (8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-[4-(2,3-dihydroxypropoxycarbothioyloxy)-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]3C[C@@H](O)[C@@H]5O[C@H](C)OC[C@H]5O3)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=S)OCC(O)CO
• InChI: InChI=1S/C33H38O15S/c1-14-40-12-25-30(45-14)20(36)8-26(46-25)47-29-18-7-22-21(43-13-44-22)6-17(18)27(28-19(29)11-41-32(28)37)15-4-23(38-2)31(24(5-15)39-3)48-33(49)42-10-16(35)9-34/h4-7,14,16,19-20,25-30,34-36H,8-13H2,1-3H3/t14-,16?,19?,20-,25-,26+,27-,28+,29?,30+/m1/s1
• InChIKey: JVHBIYROVYDYFZ-AYUVNOFPSA-N
• XLogP: 1.70
• TPSA: 179.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.72
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-[4-(2,3-dihydroxypropoxycarbothioyloxy)-3,5-dimethoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CID 10290307) is (8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-[4-(2,3-dihydroxypropoxycarbothioyloxy)-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 (8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-[4-(2,3-dihydroxypropoxycarbothioyloxy)-3,5-dimethoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?

The canonical SMILES for (8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-[4-(2,3-dihydroxypropoxycarbothioyloxy)-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]3C[C@@H](O)[C@@H]5O[C@H](C)OC[C@H]5O3)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=S)OCC(O)CO.

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

The InChIKey is JVHBIYROVYDYFZ-AYUVNOFPSA-N. The full InChI is InChI=1S/C33H38O15S/c1-14-40-12-25-30(45-14)20(36)8-26(46-25)47-29-18-7-22-21(43-13-44-22)6-17(18)27(28-19(29)11-41-32(28)37)15-4-23(38-2)31(24(5-15)39-3)48-33(49)42-10-16(35)9-34/h4-7,14,16,19-20,25-30,34-36H,8-13H2,1-3H3/t14-,16?,19?,20-,25-,26+,27-,28+,29?,30+/m1/s1.

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

(8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-[4-(2,3-dihydroxypropoxycarbothioyloxy)-3,5-dimethoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one has a molecular weight of 706.72 g/mol, XLogP of 1.70, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (8aR,9R)-5-[[(2R,4aR,6R,8R,8aS)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-[4-(2,3-dihydroxypropoxycarbothioyloxy)-3,5-dimethoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 10290307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).