7-chloro-1-hydroxy-3-[(2S)-3-oxobutan-2-yl]oxyxanthen-9-one

C17H13ClO5 — CID 7641535

IUPAC7-chloro-1-hydroxy-3-[(2S)-3-oxobutan-2-yl]oxyxanthen-9-one
SMILESCC(=O)[C@H](C)Oc1cc(O)c2c(=O)c3cc(Cl)ccc3oc2c1
InChIInChI=1S/C17H13ClO5/c1-8(19)9(2)22-11-6-13(20)16-15(7-11)23-14-4-3-10(18)5-12(14)17(16)21/h3-7,9,20H,1-2H3/t9-/m0/s1
InChIKeyFYCPSXOSVUVELP-VIFPVBQESA-N
MW332.74 g/mol
LogP3.66
Rot. Bonds3

About 7-chloro-1-hydroxy-3-[(2S)-3-oxobutan-2-yl]oxyxanthen-9-one

7-chloro-1-hydroxy-3-[(2S)-3-oxobutan-2-yl]oxyxanthen-9-one (PubChem CID 7641535) has the molecular formula C17H13ClO5 and a molecular weight of 332.74 g/mol. Its IUPAC name is 7-chloro-1-hydroxy-3-[(2S)-3-oxobutan-2-yl]oxyxanthen-9-one.

Molecular Properties

Compound Name7-chloro-1-hydroxy-3-[(2S)-3-oxobutan-2-yl]oxyxanthen-9-one
PubChem CID7641535
Molecular FormulaC17H13ClO5
Molecular Weight332.74 g/mol
Exact Mass332.05
IUPAC Name7-chloro-1-hydroxy-3-[(2S)-3-oxobutan-2-yl]oxyxanthen-9-one
SMILESCC(=O)[C@H](C)Oc1cc(O)c2c(=O)c3cc(Cl)ccc3oc2c1
InChIInChI=1S/C17H13ClO5/c1-8(19)9(2)22-11-6-13(20)16-15(7-11)23-14-4-3-10(18)5-12(14)17(16)21/h3-7,9,20H,1-2H3/t9-/m0/s1
InChIKeyFYCPSXOSVUVELP-VIFPVBQESA-N
XLogP3.66
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-5-methyl-3-(3-oxobutan-2-yloxy)xanthen-9-one
CID 6221829
1-hydroxy-7-methoxy-3-propan-2-yloxyxanthen-9-one
CID 6221914
2-(6-chloro-1-hydroxy-9-oxoxanthen-3-yl)oxy-N,N-dimethylacetamide
CID 6226184
(2S)-2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxypropanoic acid
CID 7747088
(3R)-3-(3-chlorophenoxy)butan-2-one
CID 1489403
(2R)-2-[6-chloro-2-(furan-2-yl)-4-oxochromen-3-yl]oxypropanoate
CID 7747167
6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one
CID 54678108
dimethyl 7-chloro-9-oxoxanthene-2,3-dicarboxylate
CID 10688963
6-chloro-2-phenyl-3-propan-2-yloxychromen-4-one
CID 7746601
3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one
CID 914972
methyl (2R)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate
CID 5397954
(2R)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate
CID 6920592

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-hydroxy-3-[(2S)-3-oxobutan-2-yl]oxyxanthen-9-one?
The IUPAC name of 7-chloro-1-hydroxy-3-[(2S)-3-oxobutan-2-yl]oxyxanthen-9-one (CID 7641535) is 7-chloro-1-hydroxy-3-[(2S)-3-oxobutan-2-yl]oxyxanthen-9-one.
What is the SMILES notation for 7-chloro-1-hydroxy-3-[(2S)-3-oxobutan-2-yl]oxyxanthen-9-one?
The canonical SMILES for 7-chloro-1-hydroxy-3-[(2S)-3-oxobutan-2-yl]oxyxanthen-9-one is CC(=O)[C@H](C)Oc1cc(O)c2c(=O)c3cc(Cl)ccc3oc2c1.
What is the InChIKey of 7-chloro-1-hydroxy-3-[(2S)-3-oxobutan-2-yl]oxyxanthen-9-one?
The InChIKey is FYCPSXOSVUVELP-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13ClO5/c1-8(19)9(2)22-11-6-13(20)16-15(7-11)23-14-4-3-10(18)5-12(14)17(16)21/h3-7,9,20H,1-2H3/t9-/m0/s1.
What are the key properties of 7-chloro-1-hydroxy-3-[(2S)-3-oxobutan-2-yl]oxyxanthen-9-one?
7-chloro-1-hydroxy-3-[(2S)-3-oxobutan-2-yl]oxyxanthen-9-one has a molecular weight of 332.74 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-hydroxy-3-[(2S)-3-oxobutan-2-yl]oxyxanthen-9-one is sourced from PubChem (CID 7641535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).