6,7-dihydroxy-13-methoxy-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

C21H18O13 — CID 162817575

About 6,7-dihydroxy-13-methoxy-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

6,7-dihydroxy-13-methoxy-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione (PubChem CID 162817575) has the molecular formula C21H18O13 and a molecular weight of 478.36 g/mol. Its IUPAC name is 6,7-dihydroxy-13-methoxy-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione.

Molecular Properties

• Compound Name: 6,7-dihydroxy-13-methoxy-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
• PubChem CID: 162817575
• Molecular Formula: C21H18O13
• Molecular Weight: 478.36 g/mol
• Exact Mass: 478.07
• IUPAC Name: 6,7-dihydroxy-13-methoxy-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
• SMILES: COc1cc2c(=O)oc3c(O)c(O)cc4c(=O)oc(c1OC1OC(CO)C(O)C(O)C1O)c2c34
• InChI: InChI=1S/C21H18O13/c1-30-8-3-6-11-10-5(2-7(23)12(24)17(10)32-20(6)29)19(28)33-18(11)16(8)34-21-15(27)14(26)13(25)9(4-22)31-21/h2-3,9,13-15,21-27H,4H2,1H3
• InChIKey: WIYXGAGHMCEESA-UHFFFAOYSA-N
• XLogP: -0.91
• TPSA: 209.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	478.36
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-13-methoxy-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione?

The IUPAC name of 6,7-dihydroxy-13-methoxy-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione (CID 162817575) is 6,7-dihydroxy-13-methoxy-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione.

What is the SMILES notation for 6,7-dihydroxy-13-methoxy-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione?

The canonical SMILES for 6,7-dihydroxy-13-methoxy-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione is COc1cc2c(=O)oc3c(O)c(O)cc4c(=O)oc(c1OC1OC(CO)C(O)C(O)C1O)c2c34.

What is the InChIKey of 6,7-dihydroxy-13-methoxy-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione?

The InChIKey is WIYXGAGHMCEESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O13/c1-30-8-3-6-11-10-5(2-7(23)12(24)17(10)32-20(6)29)19(28)33-18(11)16(8)34-21-15(27)14(26)13(25)9(4-22)31-21/h2-3,9,13-15,21-27H,4H2,1H3.

What are the key properties of 6,7-dihydroxy-13-methoxy-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione?

6,7-dihydroxy-13-methoxy-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione has a molecular weight of 478.36 g/mol, XLogP of -0.91, 4 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dihydroxy-13-methoxy-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione is sourced from PubChem (CID 162817575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).