3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one

C26H30O13 — CID 165074173

About 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one

3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one (PubChem CID 165074173) has the molecular formula C26H30O13 and a molecular weight of 550.51 g/mol. Its IUPAC name is 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one.

Molecular Properties

• Compound Name: 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
• PubChem CID: 165074173
• Molecular Formula: C26H30O13
• Molecular Weight: 550.51 g/mol
• Exact Mass: 550.17
• IUPAC Name: 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
• SMILES: CC1C(CO)OC(Oc2ccc3c(c2)oc(=O)c2cc(OC4OC(CO)C(O)C(O)C4O)ccc23)C(O)C1O
• InChI: InChI=1S/C26H30O13/c1-10-17(8-27)38-25(22(32)19(10)29)36-12-3-5-14-13-4-2-11(6-15(13)24(34)37-16(14)7-12)35-26-23(33)21(31)20(30)18(9-28)39-26/h2-7,10,17-23,25-33H,8-9H2,1H3
• InChIKey: UAJYKDGNUAGMJP-UHFFFAOYSA-N
• XLogP: -1.42
• TPSA: 208.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one?

The IUPAC name of 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one (CID 165074173) is 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one.

What is the SMILES notation for 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one?

The canonical SMILES for 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one is CC1C(CO)OC(Oc2ccc3c(c2)oc(=O)c2cc(OC4OC(CO)C(O)C(O)C4O)ccc23)C(O)C1O.

What is the InChIKey of 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one?

The InChIKey is UAJYKDGNUAGMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O13/c1-10-17(8-27)38-25(22(32)19(10)29)36-12-3-5-14-13-4-2-11(6-15(13)24(34)37-16(14)7-12)35-26-23(33)21(31)20(30)18(9-28)39-26/h2-7,10,17-23,25-33H,8-9H2,1H3.

What are the key properties of 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one?

3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one has a molecular weight of 550.51 g/mol, XLogP of -1.42, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one is sourced from PubChem (CID 165074173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).