2-[3-[4-[1,3-dihydroxy-1-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C32H44O17 — CID 163045942

About 2-[3-[4-[1,3-dihydroxy-1-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[3-[4-[1,3-dihydroxy-1-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163045942) has the molecular formula C32H44O17 and a molecular weight of 700.69 g/mol. Its IUPAC name is 2-[3-[4-[1,3-dihydroxy-1-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[3-[4-[1,3-dihydroxy-1-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163045942
• Molecular Formula: C32H44O17
• Molecular Weight: 700.69 g/mol
• Exact Mass: 700.26
• IUPAC Name: 2-[3-[4-[1,3-dihydroxy-1-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COc1cc(C=CCOC2OC(CO)C(O)C(O)C2O)ccc1OC(CO)C(O)c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1
• InChI: InChI=1S/C32H44O17/c1-43-19-10-15(4-3-9-45-31-29(41)27(39)25(37)22(13-34)48-31)5-7-17(19)46-21(12-33)24(36)16-6-8-18(20(11-16)44-2)47-32-30(42)28(40)26(38)23(14-35)49-32/h3-8,10-11,21-42H,9,12-14H2,1-2H3
• InChIKey: HVGCDHGGLRSVNB-UHFFFAOYSA-N
• XLogP: -2.81
• TPSA: 266.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.69
LogP ≤ 5	-2.81
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[1,3-dihydroxy-1-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[3-[4-[1,3-dihydroxy-1-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163045942) is 2-[3-[4-[1,3-dihydroxy-1-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[3-[4-[1,3-dihydroxy-1-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[3-[4-[1,3-dihydroxy-1-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(C=CCOC2OC(CO)C(O)C(O)C2O)ccc1OC(CO)C(O)c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1.

What is the InChIKey of 2-[3-[4-[1,3-dihydroxy-1-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is HVGCDHGGLRSVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O17/c1-43-19-10-15(4-3-9-45-31-29(41)27(39)25(37)22(13-34)48-31)5-7-17(19)46-21(12-33)24(36)16-6-8-18(20(11-16)44-2)47-32-30(42)28(40)26(38)23(14-35)49-32/h3-8,10-11,21-42H,9,12-14H2,1-2H3.

What are the key properties of 2-[3-[4-[1,3-dihydroxy-1-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[3-[4-[1,3-dihydroxy-1-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 700.69 g/mol, XLogP of -2.81, 15 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[1,3-dihydroxy-1-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163045942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).