2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one

C15H11ClO5 — CID 14992078

IUPAC2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one
SMILESCOc1cc2oc3cc(O)cc(O)c3c(=O)c2c(C)c1Cl
InChIInChI=1S/C15H11ClO5/c1-6-12-10(5-11(20-2)14(6)16)21-9-4-7(17)3-8(18)13(9)15(12)19/h3-5,17-18H,1-2H3
InChIKeyLZGYVQLUSTUFAZ-UHFFFAOYSA-N
MW306.70 g/mol
LogP3.33
Rot. Bonds1

About 2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one

2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one (PubChem CID 14992078) has the molecular formula C15H11ClO5 and a molecular weight of 306.70 g/mol. Its IUPAC name is 2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one.

Molecular Properties

Compound Name2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one
PubChem CID14992078
Molecular FormulaC15H11ClO5
Molecular Weight306.70 g/mol
Exact Mass306.03
IUPAC Name2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one
SMILESCOc1cc2oc3cc(O)cc(O)c3c(=O)c2c(C)c1Cl
InChIInChI=1S/C15H11ClO5/c1-6-12-10(5-11(20-2)14(6)16)21-9-4-7(17)3-8(18)13(9)15(12)19/h3-5,17-18H,1-2H3
InChIKeyLZGYVQLUSTUFAZ-UHFFFAOYSA-N
XLogP3.33
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.70
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one
CID 14992081
2,7,9-trihydroxy-3-methoxy-1-methylbenzo[c]chromen-6-one
CID 171060646
1,2,6-trihydroxy-8-methoxyxanthen-9-one
CID 123716536
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
CID 5380905
4-chloro-5-methoxybenzene-1,3-diol
CID 130033872
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-nitrochromen-4-one
CID 91016864
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methylchromen-4-one
CID 15661821
anisole;3,5,7-trihydroxy-2-methylchromen-4-one
CID 162742274
4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-6-methoxyphenolate
CID 90658078
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 5280862
3-fluoro-7-hydroxy-5-methoxy-4-methylchromen-2-one
CID 164597280
5,7-dihydroxy-3-(5-hydroxy-2,4-dimethoxyphenyl)chromen-4-one
CID 71459473

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one?
The IUPAC name of 2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one (CID 14992078) is 2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one.
What is the SMILES notation for 2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one?
The canonical SMILES for 2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one is COc1cc2oc3cc(O)cc(O)c3c(=O)c2c(C)c1Cl.
What is the InChIKey of 2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one?
The InChIKey is LZGYVQLUSTUFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO5/c1-6-12-10(5-11(20-2)14(6)16)21-9-4-7(17)3-8(18)13(9)15(12)19/h3-5,17-18H,1-2H3.
What are the key properties of 2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one?
2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one has a molecular weight of 306.70 g/mol, XLogP of 3.33, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one is sourced from PubChem (CID 14992078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).