9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one

C22H18O5 — CID 142046036

IUPAC9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one
SMILESCOc1ccc2c(-c3ccccc3C(O)OC)c3ccc(=O)cc-3oc2c1
InChIInChI=1S/C22H18O5/c1-25-14-8-10-18-20(12-14)27-19-11-13(23)7-9-17(19)21(18)15-5-3-4-6-16(15)22(24)26-2/h3-12,22,24H,1-2H3
InChIKeyGLIFVFLGNPFGBK-UHFFFAOYSA-N
MW362.38 g/mol
LogP4.21
Rot. Bonds4

About 9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one

9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one (PubChem CID 142046036) has the molecular formula C22H18O5 and a molecular weight of 362.38 g/mol. Its IUPAC name is 9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one.

Molecular Properties

Compound Name9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one
PubChem CID142046036
Molecular FormulaC22H18O5
Molecular Weight362.38 g/mol
Exact Mass362.12
IUPAC Name9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one
SMILESCOc1ccc2c(-c3ccccc3C(O)OC)c3ccc(=O)cc-3oc2c1
InChIInChI=1S/C22H18O5/c1-25-14-8-10-18-20(12-14)27-19-11-13(23)7-9-17(19)21(18)15-5-3-4-6-16(15)22(24)26-2/h3-12,22,24H,1-2H3
InChIKeyGLIFVFLGNPFGBK-UHFFFAOYSA-N
XLogP4.21
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-9-[2-[(1S)-1-hydroxy-2-methylpropyl]phenyl]xanthen-3-one
CID 90380477
9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one
CID 126579741
ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 145310419
methyl 3-(3-methoxy-6-oxoxanthen-9-yl)-9,10-diphenylanthracene-2-carboxylate
CID 101145984
6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 163631520
2-[methoxy-[6-oxo-9-(2-propanoylphenyl)xanthen-3-yl]oxymethyl]benzaldehyde
CID 145223147
2-[(3E)-3-aminoazaniumylidene-6-methoxyxanthen-9-yl]benzenesulfonate
CID 59576177
2-(3-methoxy-6-oxoxanthen-9-yl)-5-methylcyclohexa-2,4-diene-1-carboxylate
CID 59103456
2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid
CID 11640420
[2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate
CID 102032483
2-(3-methoxy-6-oxoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 89165092
2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid
CID 132537744

Frequently Asked Questions

What is the IUPAC name of 9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one?
The IUPAC name of 9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one (CID 142046036) is 9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one.
What is the SMILES notation for 9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one?
The canonical SMILES for 9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one is COc1ccc2c(-c3ccccc3C(O)OC)c3ccc(=O)cc-3oc2c1.
What is the InChIKey of 9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one?
The InChIKey is GLIFVFLGNPFGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O5/c1-25-14-8-10-18-20(12-14)27-19-11-13(23)7-9-17(19)21(18)15-5-3-4-6-16(15)22(24)26-2/h3-12,22,24H,1-2H3.
What are the key properties of 9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one?
9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one has a molecular weight of 362.38 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one is sourced from PubChem (CID 142046036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).