9-(3,4-diethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one

C23H20O7 — CID 21215142

IUPAC9-(3,4-diethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
SMILESCCOc1ccc(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc1OCC
InChIInChI=1S/C23H20O7/c1-3-28-19-6-5-12(7-22(19)29-4-2)23-13-8-15(24)17(26)10-20(13)30-21-11-18(27)16(25)9-14(21)23/h5-11,24-26H,3-4H2,1-2H3
InChIKeyWUAMEJZHMKCFBR-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.48
Rot. Bonds5

About 9-(3,4-diethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one

9-(3,4-diethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one (PubChem CID 21215142) has the molecular formula C23H20O7 and a molecular weight of 408.41 g/mol. Its IUPAC name is 9-(3,4-diethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one.

Molecular Properties

Compound Name9-(3,4-diethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
PubChem CID21215142
Molecular FormulaC23H20O7
Molecular Weight408.41 g/mol
Exact Mass408.12
IUPAC Name9-(3,4-diethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
SMILESCCOc1ccc(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc1OCC
InChIInChI=1S/C23H20O7/c1-3-28-19-6-5-12(7-22(19)29-4-2)23-13-8-15(24)17(26)10-20(13)30-21-11-18(27)16(25)9-14(21)23/h5-11,24-26H,3-4H2,1-2H3
InChIKeyWUAMEJZHMKCFBR-UHFFFAOYSA-N
XLogP4.48
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

9-(4-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 2931798
9-(5-bromo-2-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 21215126
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-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate
CID 137316141
4-(3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)phthalic acid
CID 20549096
sulfuric acid;2,6,7-trihydroxy-9-methylxanthen-3-one
CID 18530356
2-(3,4-dihydroxyphenyl)-5-ethoxy-7-hydroxychromen-4-one
CID 44610309
4-methyl-N-[2-(2,3,7-trihydroxy-6-oxoxanthen-9-yl)phenyl]benzenesulfonamide
CID 71673882
2-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxychromen-4-one
CID 14235163
2-[2-[2-[2-[bis(carboxymethyl)amino]-5-nitrophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid
CID 25058175
2,7-difluoro-6-hydroxy-9-(3-propan-2-ylphenyl)xanthen-3-one
CID 130353464

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-diethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one?
The IUPAC name of 9-(3,4-diethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one (CID 21215142) is 9-(3,4-diethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one.
What is the SMILES notation for 9-(3,4-diethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one?
The canonical SMILES for 9-(3,4-diethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one is CCOc1ccc(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc1OCC.
What is the InChIKey of 9-(3,4-diethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one?
The InChIKey is WUAMEJZHMKCFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O7/c1-3-28-19-6-5-12(7-22(19)29-4-2)23-13-8-15(24)17(26)10-20(13)30-21-11-18(27)16(25)9-14(21)23/h5-11,24-26H,3-4H2,1-2H3.
What are the key properties of 9-(3,4-diethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one?
9-(3,4-diethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one has a molecular weight of 408.41 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-diethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one is sourced from PubChem (CID 21215142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).