[5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;2,3-dihydroxypropoxy-(2,6-dimethoxyphenoxy)methanethione

C33H42O16S — CID 142248962

About [5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;2,3-dihydroxypropoxy-(2,6-dimethoxyphenoxy)methanethione

[5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;2,3-dihydroxypropoxy-(2,6-dimethoxyphenoxy)methanethione (PubChem CID 142248962) has the molecular formula C33H42O16S and a molecular weight of 726.75 g/mol. Its IUPAC name is [5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;2,3-dihydroxypropoxy-(2,6-dimethoxyphenoxy)methanethione.

Molecular Properties

• Compound Name: [5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;2,3-dihydroxypropoxy-(2,6-dimethoxyphenoxy)methanethione
• PubChem CID: 142248962
• Molecular Formula: C33H42O16S
• Molecular Weight: 726.75 g/mol
• Exact Mass: 726.22
• IUPAC Name: [5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;2,3-dihydroxypropoxy-(2,6-dimethoxyphenoxy)methanethione
• SMILES: CC1OCC2OC(OC3c4cc5c(cc4CCC3COC=O)OCO5)C(O)C(O)C2O1.COc1cccc(OC)c1OC(=S)OCC(O)CO
• InChI: InChI=1S/C21H26O10.C12H16O6S/c1-10-26-7-16-20(29-10)17(23)18(24)21(30-16)31-19-12(6-25-8-22)3-2-11-4-14-15(5-13(11)19)28-9-27-14;1-15-9-4-3-5-10(16-2)11(9)18-12(19)17-7-8(14)6-13/h4-5,8,10,12,16-21,23-24H,2-3,6-7,9H2,1H3;3-5,8,13-14H,6-7H2,1-2H3
• InChIKey: WWZHAEXQNIPBRV-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 199.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.75
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;2,3-dihydroxypropoxy-(2,6-dimethoxyphenoxy)methanethione?

The IUPAC name of [5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;2,3-dihydroxypropoxy-(2,6-dimethoxyphenoxy)methanethione (CID 142248962) is [5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;2,3-dihydroxypropoxy-(2,6-dimethoxyphenoxy)methanethione.

What is the SMILES notation for [5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;2,3-dihydroxypropoxy-(2,6-dimethoxyphenoxy)methanethione?

The canonical SMILES for [5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;2,3-dihydroxypropoxy-(2,6-dimethoxyphenoxy)methanethione is CC1OCC2OC(OC3c4cc5c(cc4CCC3COC=O)OCO5)C(O)C(O)C2O1.COc1cccc(OC)c1OC(=S)OCC(O)CO.

What is the InChIKey of [5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;2,3-dihydroxypropoxy-(2,6-dimethoxyphenoxy)methanethione?

The InChIKey is WWZHAEXQNIPBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O10.C12H16O6S/c1-10-26-7-16-20(29-10)17(23)18(24)21(30-16)31-19-12(6-25-8-22)3-2-11-4-14-15(5-13(11)19)28-9-27-14;1-15-9-4-3-5-10(16-2)11(9)18-12(19)17-7-8(14)6-13/h4-5,8,10,12,16-21,23-24H,2-3,6-7,9H2,1H3;3-5,8,13-14H,6-7H2,1-2H3.

What are the key properties of [5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;2,3-dihydroxypropoxy-(2,6-dimethoxyphenoxy)methanethione?

[5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;2,3-dihydroxypropoxy-(2,6-dimethoxyphenoxy)methanethione has a molecular weight of 726.75 g/mol, XLogP of 1.15, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl formate;2,3-dihydroxypropoxy-(2,6-dimethoxyphenoxy)methanethione is sourced from PubChem (CID 142248962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).