1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3,4,5-trihydroxyphenyl)propan-1-one

C27H34O16 — CID 174221411

About 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3,4,5-trihydroxyphenyl)propan-1-one

1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3,4,5-trihydroxyphenyl)propan-1-one (PubChem CID 174221411) has the molecular formula C27H34O16 and a molecular weight of 614.55 g/mol. Its IUPAC name is 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3,4,5-trihydroxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3,4,5-trihydroxyphenyl)propan-1-one
• PubChem CID: 174221411
• Molecular Formula: C27H34O16
• Molecular Weight: 614.55 g/mol
• Exact Mass: 614.18
• IUPAC Name: 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3,4,5-trihydroxyphenyl)propan-1-one
• SMILES: CC1OC(OC2C(Oc3cc(O)c(C(=O)CCc4cc(O)c(O)c(O)c4)c(O)c3)OC(CO)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C27H34O16/c1-9-19(34)22(37)24(39)26(40-9)43-25-23(38)21(36)17(8-28)42-27(25)41-11-6-13(30)18(14(31)7-11)12(29)3-2-10-4-15(32)20(35)16(33)5-10/h4-7,9,17,19,21-28,30-39H,2-3,8H2,1H3
• InChIKey: PQOORCHYPUEKEJ-UHFFFAOYSA-N
• XLogP: -1.94
• TPSA: 276.52 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.55
LogP ≤ 5	-1.94
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3,4,5-trihydroxyphenyl)propan-1-one?

The IUPAC name of 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3,4,5-trihydroxyphenyl)propan-1-one (CID 174221411) is 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3,4,5-trihydroxyphenyl)propan-1-one.

What is the SMILES notation for 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3,4,5-trihydroxyphenyl)propan-1-one?

The canonical SMILES for 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3,4,5-trihydroxyphenyl)propan-1-one is CC1OC(OC2C(Oc3cc(O)c(C(=O)CCc4cc(O)c(O)c(O)c4)c(O)c3)OC(CO)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3,4,5-trihydroxyphenyl)propan-1-one?

The InChIKey is PQOORCHYPUEKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O16/c1-9-19(34)22(37)24(39)26(40-9)43-25-23(38)21(36)17(8-28)42-27(25)41-11-6-13(30)18(14(31)7-11)12(29)3-2-10-4-15(32)20(35)16(33)5-10/h4-7,9,17,19,21-28,30-39H,2-3,8H2,1H3.

What are the key properties of 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3,4,5-trihydroxyphenyl)propan-1-one?

1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3,4,5-trihydroxyphenyl)propan-1-one has a molecular weight of 614.55 g/mol, XLogP of -1.94, 9 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3,4,5-trihydroxyphenyl)propan-1-one is sourced from PubChem (CID 174221411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).