2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol

C31H42O15 — CID 74342481

About 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol

2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol (PubChem CID 74342481) has the molecular formula C31H42O15 and a molecular weight of 654.66 g/mol. Its IUPAC name is 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 74342481
• Molecular Formula: C31H42O15
• Molecular Weight: 654.66 g/mol
• Exact Mass: 654.25
• IUPAC Name: 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol
• SMILES: COc1cc(C2Oc3c(OC)cc(CCCO)cc3C2COC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)ccc1O
• InChI: InChI=1S/C31H42O15/c1-40-20-10-16(5-6-19(20)34)26-18(17-8-15(4-3-7-32)9-21(41-2)27(17)46-26)11-42-29-25(37)24(36)23(35)22(45-29)12-43-30-28(38)31(39,13-33)14-44-30/h5-6,8-10,18,22-26,28-30,32-39H,3-4,7,11-14H2,1-2H3
• InChIKey: LSDNKHHWXXGUFE-UHFFFAOYSA-N
• XLogP: -1.17
• TPSA: 226.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.66
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol?

The IUPAC name of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol (CID 74342481) is 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol.

What is the SMILES notation for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol?

The canonical SMILES for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol is COc1cc(C2Oc3c(OC)cc(CCCO)cc3C2COC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)ccc1O.

What is the InChIKey of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is LSDNKHHWXXGUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O15/c1-40-20-10-16(5-6-19(20)34)26-18(17-8-15(4-3-7-32)9-21(41-2)27(17)46-26)11-42-29-25(37)24(36)23(35)22(45-29)12-43-30-28(38)31(39,13-33)14-44-30/h5-6,8-10,18,22-26,28-30,32-39H,3-4,7,11-14H2,1-2H3.

What are the key properties of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol?

2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 654.66 g/mol, XLogP of -1.17, 13 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 74342481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).