6-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-3-methylbutyl]-7-hydroxychromen-2-one

C25H34O14 — CID 163073713

About 6-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-3-methylbutyl]-7-hydroxychromen-2-one

6-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-3-methylbutyl]-7-hydroxychromen-2-one (PubChem CID 163073713) has the molecular formula C25H34O14 and a molecular weight of 558.53 g/mol. Its IUPAC name is 6-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-3-methylbutyl]-7-hydroxychromen-2-one.

Molecular Properties

• Compound Name: 6-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-3-methylbutyl]-7-hydroxychromen-2-one
• PubChem CID: 163073713
• Molecular Formula: C25H34O14
• Molecular Weight: 558.53 g/mol
• Exact Mass: 558.19
• IUPAC Name: 6-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-3-methylbutyl]-7-hydroxychromen-2-one
• SMILES: CC(C)(O)C(Cc1cc2ccc(=O)oc2cc1O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C25H34O14/c1-24(2,33)16(6-12-5-11-3-4-17(28)37-14(11)7-13(12)27)39-22-20(31)19(30)18(29)15(38-22)8-35-23-21(32)25(34,9-26)10-36-23/h3-5,7,15-16,18-23,26-27,29-34H,6,8-10H2,1-2H3
• InChIKey: ITQRQIVDFRWAET-UHFFFAOYSA-N
• XLogP: -2.54
• TPSA: 228.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	8
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-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-3-methylbutyl]-7-hydroxychromen-2-one?

The IUPAC name of 6-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-3-methylbutyl]-7-hydroxychromen-2-one (CID 163073713) is 6-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-3-methylbutyl]-7-hydroxychromen-2-one.

What is the SMILES notation for 6-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-3-methylbutyl]-7-hydroxychromen-2-one?

The canonical SMILES for 6-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-3-methylbutyl]-7-hydroxychromen-2-one is CC(C)(O)C(Cc1cc2ccc(=O)oc2cc1O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O.

What is the InChIKey of 6-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-3-methylbutyl]-7-hydroxychromen-2-one?

The InChIKey is ITQRQIVDFRWAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O14/c1-24(2,33)16(6-12-5-11-3-4-17(28)37-14(11)7-13(12)27)39-22-20(31)19(30)18(29)15(38-22)8-35-23-21(32)25(34,9-26)10-36-23/h3-5,7,15-16,18-23,26-27,29-34H,6,8-10H2,1-2H3.

What are the key properties of 6-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-3-methylbutyl]-7-hydroxychromen-2-one?

6-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-3-methylbutyl]-7-hydroxychromen-2-one has a molecular weight of 558.53 g/mol, XLogP of -2.54, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-3-methylbutyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 163073713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).