2-[[6-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

C31H36O16 — CID 162979948

About 2-[[6-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

2-[[6-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol (PubChem CID 162979948) has the molecular formula C31H36O16 and a molecular weight of 664.61 g/mol. Its IUPAC name is 2-[[6-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[6-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
• PubChem CID: 162979948
• Molecular Formula: C31H36O16
• Molecular Weight: 664.61 g/mol
• Exact Mass: 664.20
• IUPAC Name: 2-[[6-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
• SMILES: OC1COC(OCC2OC(Oc3cc4c(cc3C3OCC5C(c6ccc7c(c6)OCO7)OCC35)OCO4)C(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C31H36O16/c32-16-8-40-30(26(36)23(16)33)41-9-22-24(34)25(35)27(37)31(47-22)46-18-5-21-20(44-11-45-21)4-13(18)29-15-7-38-28(14(15)6-39-29)12-1-2-17-19(3-12)43-10-42-17/h1-5,14-16,22-37H,6-11H2
• InChIKey: KRCLFCBIYUXSNO-UHFFFAOYSA-N
• XLogP: -1.14
• TPSA: 213.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.61
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?

The IUPAC name of 2-[[6-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol (CID 162979948) is 2-[[6-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol.

What is the SMILES notation for 2-[[6-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?

The canonical SMILES for 2-[[6-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol is OC1COC(OCC2OC(Oc3cc4c(cc3C3OCC5C(c6ccc7c(c6)OCO7)OCC35)OCO4)C(O)C(O)C2O)C(O)C1O.

What is the InChIKey of 2-[[6-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?

The InChIKey is KRCLFCBIYUXSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O16/c32-16-8-40-30(26(36)23(16)33)41-9-22-24(34)25(35)27(37)31(47-22)46-18-5-21-20(44-11-45-21)4-13(18)29-15-7-38-28(14(15)6-39-29)12-1-2-17-19(3-12)43-10-42-17/h1-5,14-16,22-37H,6-11H2.

What are the key properties of 2-[[6-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?

2-[[6-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol has a molecular weight of 664.61 g/mol, XLogP of -1.14, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 162979948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).