3-[2-(1,3-dihydroxy-5-methoxy-9-oxoxanthen-2-yl)ethenyl]-8,10-dihydroxy-5-methoxy-3-methyl-2H-[1,4]dioxino[2,3-c]xanthen-7-one

C33H24O12 — CID 162945577

About 3-[2-(1,3-dihydroxy-5-methoxy-9-oxoxanthen-2-yl)ethenyl]-8,10-dihydroxy-5-methoxy-3-methyl-2H-[1,4]dioxino[2,3-c]xanthen-7-one

3-[2-(1,3-dihydroxy-5-methoxy-9-oxoxanthen-2-yl)ethenyl]-8,10-dihydroxy-5-methoxy-3-methyl-2H-[1,4]dioxino[2,3-c]xanthen-7-one (PubChem CID 162945577) has the molecular formula C33H24O12 and a molecular weight of 612.54 g/mol. Its IUPAC name is 3-[2-(1,3-dihydroxy-5-methoxy-9-oxoxanthen-2-yl)ethenyl]-8,10-dihydroxy-5-methoxy-3-methyl-2H-[1,4]dioxino[2,3-c]xanthen-7-one.

Molecular Properties

• Compound Name: 3-[2-(1,3-dihydroxy-5-methoxy-9-oxoxanthen-2-yl)ethenyl]-8,10-dihydroxy-5-methoxy-3-methyl-2H-[1,4]dioxino[2,3-c]xanthen-7-one
• PubChem CID: 162945577
• Molecular Formula: C33H24O12
• Molecular Weight: 612.54 g/mol
• Exact Mass: 612.13
• IUPAC Name: 3-[2-(1,3-dihydroxy-5-methoxy-9-oxoxanthen-2-yl)ethenyl]-8,10-dihydroxy-5-methoxy-3-methyl-2H-[1,4]dioxino[2,3-c]xanthen-7-one
• SMILES: COc1cc2c(=O)c3c(O)cc(O)cc3oc2c2c1OC(C)(C=Cc1c(O)cc3oc4c(OC)cccc4c(=O)c3c1O)CO2
• InChI: InChI=1S/C33H24O12/c1-33(8-7-15-18(35)12-22-25(26(15)37)27(38)16-5-4-6-20(40-2)29(16)43-22)13-42-32-30-17(11-23(41-3)31(32)45-33)28(39)24-19(36)9-14(34)10-21(24)44-30/h4-12,34-37H,13H2,1-3H3
• InChIKey: WGDMAYIQPVHOTQ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 178.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.54
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dihydroxy-5-methoxy-9-oxoxanthen-2-yl)ethenyl]-8,10-dihydroxy-5-methoxy-3-methyl-2H-[1,4]dioxino[2,3-c]xanthen-7-one?

The IUPAC name of 3-[2-(1,3-dihydroxy-5-methoxy-9-oxoxanthen-2-yl)ethenyl]-8,10-dihydroxy-5-methoxy-3-methyl-2H-[1,4]dioxino[2,3-c]xanthen-7-one (CID 162945577) is 3-[2-(1,3-dihydroxy-5-methoxy-9-oxoxanthen-2-yl)ethenyl]-8,10-dihydroxy-5-methoxy-3-methyl-2H-[1,4]dioxino[2,3-c]xanthen-7-one.

What is the SMILES notation for 3-[2-(1,3-dihydroxy-5-methoxy-9-oxoxanthen-2-yl)ethenyl]-8,10-dihydroxy-5-methoxy-3-methyl-2H-[1,4]dioxino[2,3-c]xanthen-7-one?

The canonical SMILES for 3-[2-(1,3-dihydroxy-5-methoxy-9-oxoxanthen-2-yl)ethenyl]-8,10-dihydroxy-5-methoxy-3-methyl-2H-[1,4]dioxino[2,3-c]xanthen-7-one is COc1cc2c(=O)c3c(O)cc(O)cc3oc2c2c1OC(C)(C=Cc1c(O)cc3oc4c(OC)cccc4c(=O)c3c1O)CO2.

What is the InChIKey of 3-[2-(1,3-dihydroxy-5-methoxy-9-oxoxanthen-2-yl)ethenyl]-8,10-dihydroxy-5-methoxy-3-methyl-2H-[1,4]dioxino[2,3-c]xanthen-7-one?

The InChIKey is WGDMAYIQPVHOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24O12/c1-33(8-7-15-18(35)12-22-25(26(15)37)27(38)16-5-4-6-20(40-2)29(16)43-22)13-42-32-30-17(11-23(41-3)31(32)45-33)28(39)24-19(36)9-14(34)10-21(24)44-30/h4-12,34-37H,13H2,1-3H3.

What are the key properties of 3-[2-(1,3-dihydroxy-5-methoxy-9-oxoxanthen-2-yl)ethenyl]-8,10-dihydroxy-5-methoxy-3-methyl-2H-[1,4]dioxino[2,3-c]xanthen-7-one?

3-[2-(1,3-dihydroxy-5-methoxy-9-oxoxanthen-2-yl)ethenyl]-8,10-dihydroxy-5-methoxy-3-methyl-2H-[1,4]dioxino[2,3-c]xanthen-7-one has a molecular weight of 612.54 g/mol, XLogP of 5.29, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1,3-dihydroxy-5-methoxy-9-oxoxanthen-2-yl)ethenyl]-8,10-dihydroxy-5-methoxy-3-methyl-2H-[1,4]dioxino[2,3-c]xanthen-7-one is sourced from PubChem (CID 162945577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).