2-[[6-[4-[6-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxy-6-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C39H54O23 — CID 162860799

About 2-[[6-[4-[6-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxy-6-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[6-[4-[6-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxy-6-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162860799) has the molecular formula C39H54O23 and a molecular weight of 890.84 g/mol. Its IUPAC name is 2-[[6-[4-[6-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxy-6-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[6-[4-[6-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxy-6-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162860799
• Molecular Formula: C39H54O23
• Molecular Weight: 890.84 g/mol
• Exact Mass: 890.31
• IUPAC Name: 2-[[6-[4-[6-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxy-6-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COc1cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)cc(O)c1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C39H54O23/c1-52-18-5-13(4-17(42)35(18)61-39-32(51)29(48)26(45)23(60-39)12-57-37-30(49)27(46)24(43)21(8-40)58-37)33-15-10-56-34(16(15)11-55-33)14-6-19(53-2)36(20(7-14)54-3)62-38-31(50)28(47)25(44)22(9-41)59-38/h4-7,15-16,21-34,37-51H,8-12H2,1-3H3
• InChIKey: PXKVPZNSQPPOGU-UHFFFAOYSA-N
• XLogP: -4.33
• TPSA: 344.29 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.84
LogP ≤ 5	-4.33
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[6-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxy-6-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[[6-[4-[6-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxy-6-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162860799) is 2-[[6-[4-[6-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxy-6-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[[6-[4-[6-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxy-6-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[[6-[4-[6-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxy-6-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)cc(O)c1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 2-[[6-[4-[6-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxy-6-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is PXKVPZNSQPPOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54O23/c1-52-18-5-13(4-17(42)35(18)61-39-32(51)29(48)26(45)23(60-39)12-57-37-30(49)27(46)24(43)21(8-40)58-37)33-15-10-56-34(16(15)11-55-33)14-6-19(53-2)36(20(7-14)54-3)62-38-31(50)28(47)25(44)22(9-41)59-38/h4-7,15-16,21-34,37-51H,8-12H2,1-3H3.

What are the key properties of 2-[[6-[4-[6-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxy-6-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[[6-[4-[6-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxy-6-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 890.84 g/mol, XLogP of -4.33, 14 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-[6-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxy-6-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162860799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).