5-[(4,4-diamino-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[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

C32H34N2O13S — CID 91044896

About 5-[(4,4-diamino-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[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

5-[(4,4-diamino-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[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 91044896) has the molecular formula C32H34N2O13S and a molecular weight of 686.69 g/mol. Its IUPAC name is 5-[(4,4-diamino-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[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: 5-[(4,4-diamino-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[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: 91044896
• Molecular Formula: C32H34N2O13S
• Molecular Weight: 686.69 g/mol
• Exact Mass: 686.18
• IUPAC Name: 5-[(4,4-diamino-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[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(C2c3cc4c(cc3C(OC3OC5C(OC(c6cccs6)OC5(N)N)C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O
• InChI: InChI=1S/C32H34N2O13S/c1-39-18-6-12(7-19(40-2)23(18)35)21-13-8-16-17(43-11-42-16)9-14(13)26(15-10-41-29(38)22(15)21)44-31-25(37)24(36)27-28(46-31)32(33,34)47-30(45-27)20-4-3-5-48-20/h3-9,15,21-22,24-28,30-31,35-37H,10-11,33-34H2,1-2H3
• InChIKey: JPKNVZLFIZZSDS-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 212.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.69
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-diamino-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[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 5-[(4,4-diamino-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[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 91044896) is 5-[(4,4-diamino-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[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 5-[(4,4-diamino-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[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 5-[(4,4-diamino-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[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(C2c3cc4c(cc3C(OC3OC5C(OC(c6cccs6)OC5(N)N)C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O.

What is the InChIKey of 5-[(4,4-diamino-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[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 JPKNVZLFIZZSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O13S/c1-39-18-6-12(7-19(40-2)23(18)35)21-13-8-16-17(43-11-42-16)9-14(13)26(15-10-41-29(38)22(15)21)44-31-25(37)24(36)27-28(46-31)32(33,34)47-30(45-27)20-4-3-5-48-20/h3-9,15,21-22,24-28,30-31,35-37H,10-11,33-34H2,1-2H3.

What are the key properties of 5-[(4,4-diamino-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[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?

5-[(4,4-diamino-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[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 686.69 g/mol, XLogP of 1.32, 6 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4,4-diamino-7,8-dihydroxy-2-thiophen-2-yl-6,7,8,8a-tetrahydro-4aH-pyrano[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 91044896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).