2,3-dihydroxy-6-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one;5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene

C38H34NO11+ — CID 158286518

About 2,3-dihydroxy-6-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one;5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene

2,3-dihydroxy-6-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one;5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene (PubChem CID 158286518) has the molecular formula C38H34NO11+ and a molecular weight of 680.69 g/mol. Its IUPAC name is 2,3-dihydroxy-6-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one;5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene.

Molecular Properties

• Compound Name: 2,3-dihydroxy-6-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one;5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene
• PubChem CID: 158286518
• Molecular Formula: C38H34NO11+
• Molecular Weight: 680.69 g/mol
• Exact Mass: 680.21
• IUPAC Name: 2,3-dihydroxy-6-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one;5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene
• SMILES: Cc1cc2oc3cc(O)c(O)cc3c(=O)c2cc1C1OC(CO)C(O)C(O)C1O.c1ccc2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2
• InChI: InChI=1S/C20H20O9.C18H14NO2/c1-7-2-13-9(16(24)10-4-11(22)12(23)5-14(10)28-13)3-8(7)20-19(27)18(26)17(25)15(6-21)29-20;1-2-4-14-10-19-6-5-13-8-17-18(21-11-20-17)9-15(13)16(19)7-12(14)3-1/h2-5,15,17-23,25-27H,6H2,1H3;1-4,7-10H,5-6,11H2/q;+1
• InChIKey: GKVOJUCFIYREDH-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 183.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.69
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-6-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one;5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene?

The IUPAC name of 2,3-dihydroxy-6-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one;5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene (CID 158286518) is 2,3-dihydroxy-6-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one;5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene.

What is the SMILES notation for 2,3-dihydroxy-6-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one;5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene?

The canonical SMILES for 2,3-dihydroxy-6-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one;5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene is Cc1cc2oc3cc(O)c(O)cc3c(=O)c2cc1C1OC(CO)C(O)C(O)C1O.c1ccc2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2.

What is the InChIKey of 2,3-dihydroxy-6-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one;5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene?

The InChIKey is GKVOJUCFIYREDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O9.C18H14NO2/c1-7-2-13-9(16(24)10-4-11(22)12(23)5-14(10)28-13)3-8(7)20-19(27)18(26)17(25)15(6-21)29-20;1-2-4-14-10-19-6-5-13-8-17-18(21-11-20-17)9-15(13)16(19)7-12(14)3-1/h2-5,15,17-23,25-27H,6H2,1H3;1-4,7-10H,5-6,11H2/q;+1.

What are the key properties of 2,3-dihydroxy-6-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one;5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene?

2,3-dihydroxy-6-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one;5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene has a molecular weight of 680.69 g/mol, XLogP of 3.26, 2 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxy-6-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one;5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene is sourced from PubChem (CID 158286518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).