[6-[4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate

C24H30O14 — CID 162989692

About [6-[4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate

[6-[4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate (PubChem CID 162989692) has the molecular formula C24H30O14 and a molecular weight of 542.49 g/mol. Its IUPAC name is [6-[4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [6-[4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
• PubChem CID: 162989692
• Molecular Formula: C24H30O14
• Molecular Weight: 542.49 g/mol
• Exact Mass: 542.16
• IUPAC Name: [6-[4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
• SMILES: COc1cc2ccc(=O)oc2cc1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(OC(C)=O)C(O)C1O
• InChI: InChI=1S/C24H30O14/c1-9-21(34-10(2)26)19(30)20(31)23(33-9)38-22-18(29)17(28)15(8-25)37-24(22)36-14-7-12-11(6-13(14)32-3)4-5-16(27)35-12/h4-7,9,15,17-25,28-31H,8H2,1-3H3
• InChIKey: MSGLYBDGIXOIGL-UHFFFAOYSA-N
• XLogP: -1.60
• TPSA: 203.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.49
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?

The IUPAC name of [6-[4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate (CID 162989692) is [6-[4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [6-[4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?

The canonical SMILES for [6-[4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate is COc1cc2ccc(=O)oc2cc1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(OC(C)=O)C(O)C1O.

What is the InChIKey of [6-[4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?

The InChIKey is MSGLYBDGIXOIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O14/c1-9-21(34-10(2)26)19(30)20(31)23(33-9)38-22-18(29)17(28)15(8-25)37-24(22)36-14-7-12-11(6-13(14)32-3)4-5-16(27)35-12/h4-7,9,15,17-25,28-31H,8H2,1-3H3.

What are the key properties of [6-[4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?

[6-[4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 542.49 g/mol, XLogP of -1.60, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 162989692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).