4-(3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)phthalic acid

C23H16O9 — CID 20549096

IUPAC4-(3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)phthalic acid
SMILESCOc1cc2c(-c3ccc(C(=O)O)c(C(=O)O)c3)c3cc(OC)c(=O)cc-3oc2cc1O
InChIInChI=1S/C23H16O9/c1-30-19-6-13-17(8-15(19)24)32-18-9-16(25)20(31-2)7-14(18)21(13)10-3-4-11(22(26)27)12(5-10)23(28)29/h3-9,24H,1-2H3,(H,26,27)(H,28,29)
InChIKeyCUCBPALMJJFIMJ-UHFFFAOYSA-N
MW436.37 g/mol
LogP3.68
Rot. Bonds5

About 4-(3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)phthalic acid

4-(3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)phthalic acid (PubChem CID 20549096) has the molecular formula C23H16O9 and a molecular weight of 436.37 g/mol. Its IUPAC name is 4-(3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)phthalic acid.

Molecular Properties

Compound Name4-(3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)phthalic acid
PubChem CID20549096
Molecular FormulaC23H16O9
Molecular Weight436.37 g/mol
Exact Mass436.08
IUPAC Name4-(3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)phthalic acid
SMILESCOc1cc2c(-c3ccc(C(=O)O)c(C(=O)O)c3)c3cc(OC)c(=O)cc-3oc2cc1O
InChIInChI=1S/C23H16O9/c1-30-19-6-13-17(8-15(19)24)32-18-9-16(25)20(31-2)7-14(18)21(13)10-3-4-11(22(26)27)12(5-10)23(28)29/h3-9,24H,1-2H3,(H,26,27)(H,28,29)
InChIKeyCUCBPALMJJFIMJ-UHFFFAOYSA-N
XLogP3.68
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 21215129
2-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxychromen-4-one
CID 14235163
2,6,7-trihydroxy-9-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)xanthen-3-one
CID 2931720
9-(3,4-diethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 21215142
9-(4-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 2931798
2,7-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate
CID 137316141
2,7-dichloro-6-hydroxy-9-phenylxanthen-3-one;ethane
CID 158182917
7-hydroxy-6-methoxy-4-oxochromene-3-carboxylic acid
CID 13188007
7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-methylchromen-2-one
CID 90933686
2-[3-hydroxy-6-oxo-2,7-bis[4-sulfo-2-(4-sulfophenyl)phenyl]xanthen-9-yl]benzoic acid
CID 170030572
6,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 71436763
2,7-difluoro-6-hydroxy-9-(3-propan-2-ylphenyl)xanthen-3-one
CID 130353464

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)phthalic acid?
The IUPAC name of 4-(3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)phthalic acid (CID 20549096) is 4-(3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)phthalic acid.
What is the SMILES notation for 4-(3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)phthalic acid?
The canonical SMILES for 4-(3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)phthalic acid is COc1cc2c(-c3ccc(C(=O)O)c(C(=O)O)c3)c3cc(OC)c(=O)cc-3oc2cc1O.
What is the InChIKey of 4-(3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)phthalic acid?
The InChIKey is CUCBPALMJJFIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O9/c1-30-19-6-13-17(8-15(19)24)32-18-9-16(25)20(31-2)7-14(18)21(13)10-3-4-11(22(26)27)12(5-10)23(28)29/h3-9,24H,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 4-(3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)phthalic acid?
4-(3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)phthalic acid has a molecular weight of 436.37 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)phthalic acid is sourced from PubChem (CID 20549096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).