2,7-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate

C19H11O6- — CID 137316141

IUPAC2,7-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate
SMILESO=c1cc2oc3cc([O-])c(O)cc3c(-c3ccc(O)cc3)c-2cc1O
InChIInChI=1S/C19H12O6/c20-10-3-1-9(2-4-10)19-11-5-13(21)15(23)7-17(11)25-18-8-16(24)14(22)6-12(18)19/h1-8,20-23H/p-1
InChIKeyBNBOKEDNAXBOBC-UHFFFAOYSA-M
MW335.29 g/mol
LogP2.76
Rot. Bonds1

About 2,7-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate

2,7-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate (PubChem CID 137316141) has the molecular formula C19H11O6- and a molecular weight of 335.29 g/mol. Its IUPAC name is 2,7-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate.

Molecular Properties

Compound Name2,7-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate
PubChem CID137316141
Molecular FormulaC19H11O6-
Molecular Weight335.29 g/mol
Exact Mass335.06
IUPAC Name2,7-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate
SMILESO=c1cc2oc3cc([O-])c(O)cc3c(-c3ccc(O)cc3)c-2cc1O
InChIInChI=1S/C19H12O6/c20-10-3-1-9(2-4-10)19-11-5-13(21)15(23)7-17(11)25-18-8-16(24)14(22)6-12(18)19/h1-8,20-23H/p-1
InChIKeyBNBOKEDNAXBOBC-UHFFFAOYSA-M
XLogP2.76
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-(4-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 2931798
9-(3,4-diethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 21215142
9-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 21215129
2,6,7-trihydroxy-9-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)xanthen-3-one
CID 2931720
2,7-dichloro-6-hydroxy-9-phenylxanthen-3-one;ethane
CID 158182917
4-methyl-N-[2-(2,3,7-trihydroxy-6-oxoxanthen-9-yl)phenyl]benzenesulfonamide
CID 71673882
9-(5-bromo-2-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 21215126
4-(3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)phthalic acid
CID 20549096
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
sulfuric acid;2,6,7-trihydroxy-9-methylxanthen-3-one
CID 18530356
7-hydroxy-2-phenylchromen-4-one
CID 5281894
7-hydroxy-2-(4-methylphenyl)chromen-4-one
CID 10848398

Frequently Asked Questions

What is the IUPAC name of 2,7-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate?
The IUPAC name of 2,7-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate (CID 137316141) is 2,7-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate.
What is the SMILES notation for 2,7-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate?
The canonical SMILES for 2,7-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate is O=c1cc2oc3cc([O-])c(O)cc3c(-c3ccc(O)cc3)c-2cc1O.
What is the InChIKey of 2,7-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate?
The InChIKey is BNBOKEDNAXBOBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H12O6/c20-10-3-1-9(2-4-10)19-11-5-13(21)15(23)7-17(11)25-18-8-16(24)14(22)6-12(18)19/h1-8,20-23H/p-1.
What are the key properties of 2,7-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate?
2,7-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate has a molecular weight of 335.29 g/mol, XLogP of 2.76, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate is sourced from PubChem (CID 137316141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).