7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one

C21H26O14 — CID 162999203

About 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one

7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one (PubChem CID 162999203) has the molecular formula C21H26O14 and a molecular weight of 502.43 g/mol. Its IUPAC name is 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one.

Molecular Properties

• Compound Name: 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one
• PubChem CID: 162999203
• Molecular Formula: C21H26O14
• Molecular Weight: 502.43 g/mol
• Exact Mass: 502.13
• IUPAC Name: 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one
• SMILES: COc1cc2ccc(=O)oc2c(O)c1OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C21H26O14/c1-30-9-4-8-2-3-11(23)34-16(8)15(27)17(9)35-19-14(26)13(25)12(24)10(33-19)5-31-20-18(28)21(29,6-22)7-32-20/h2-4,10,12-14,18-20,22,24-29H,5-7H2,1H3
• InChIKey: SGNAPYORORJUJY-UHFFFAOYSA-N
• XLogP: -2.85
• TPSA: 217.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	502.43
LogP ≤ 5	-2.85
H-Bond Donors ≤ 5	7
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 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one?

The IUPAC name of 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one (CID 162999203) is 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one.

What is the SMILES notation for 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one?

The canonical SMILES for 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one is COc1cc2ccc(=O)oc2c(O)c1OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O.

What is the InChIKey of 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one?

The InChIKey is SGNAPYORORJUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O14/c1-30-9-4-8-2-3-11(23)34-16(8)15(27)17(9)35-19-14(26)13(25)12(24)10(33-19)5-31-20-18(28)21(29,6-22)7-32-20/h2-4,10,12-14,18-20,22,24-29H,5-7H2,1H3.

What are the key properties of 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one?

7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one has a molecular weight of 502.43 g/mol, XLogP of -2.85, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one is sourced from PubChem (CID 162999203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).