1-hydroxy-5-methyl-3-(3-oxobutan-2-yloxy)xanthen-9-one

C18H16O5 — CID 6221829

IUPAC1-hydroxy-5-methyl-3-(3-oxobutan-2-yloxy)xanthen-9-one
SMILESCC(=O)C(C)Oc1cc(O)c2c(=O)c3cccc(C)c3oc2c1
InChIInChI=1S/C18H16O5/c1-9-5-4-6-13-17(21)16-14(20)7-12(22-11(3)10(2)19)8-15(16)23-18(9)13/h4-8,11,20H,1-3H3
InChIKeyREGVOEBDZBNXHW-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.32
Rot. Bonds3

About 1-hydroxy-5-methyl-3-(3-oxobutan-2-yloxy)xanthen-9-one

1-hydroxy-5-methyl-3-(3-oxobutan-2-yloxy)xanthen-9-one (PubChem CID 6221829) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 1-hydroxy-5-methyl-3-(3-oxobutan-2-yloxy)xanthen-9-one.

Molecular Properties

Compound Name1-hydroxy-5-methyl-3-(3-oxobutan-2-yloxy)xanthen-9-one
PubChem CID6221829
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name1-hydroxy-5-methyl-3-(3-oxobutan-2-yloxy)xanthen-9-one
SMILESCC(=O)C(C)Oc1cc(O)c2c(=O)c3cccc(C)c3oc2c1
InChIInChI=1S/C18H16O5/c1-9-5-4-6-13-17(21)16-14(20)7-12(22-11(3)10(2)19)8-15(16)23-18(9)13/h4-8,11,20H,1-3H3
InChIKeyREGVOEBDZBNXHW-UHFFFAOYSA-N
XLogP3.32
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.32
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

7-chloro-1-hydroxy-3-[(2S)-3-oxobutan-2-yl]oxyxanthen-9-one
CID 7641535
1,5-dihydroxy-3-methoxyxanthen-9-one
CID 5281651
(1-hydroxy-5-methyl-9-oxoxanthen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 40944071
(1-hydroxy-5-methyl-9-oxoxanthen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 73400070
3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one
CID 914972
1-hydroxy-7-methoxy-3-propan-2-yloxyxanthen-9-one
CID 6221914
3-(3-chloro-2-sulfanylpropoxy)-1-hydroxy-5-methoxyxanthen-9-one
CID 51038187
1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one
CID 5487631
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
4-hydroxy-8-methylchromen-2-one
CID 54676122
2,3-dimethoxy-5-methylxanthen-9-one
CID 154723005

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-methyl-3-(3-oxobutan-2-yloxy)xanthen-9-one?
The IUPAC name of 1-hydroxy-5-methyl-3-(3-oxobutan-2-yloxy)xanthen-9-one (CID 6221829) is 1-hydroxy-5-methyl-3-(3-oxobutan-2-yloxy)xanthen-9-one.
What is the SMILES notation for 1-hydroxy-5-methyl-3-(3-oxobutan-2-yloxy)xanthen-9-one?
The canonical SMILES for 1-hydroxy-5-methyl-3-(3-oxobutan-2-yloxy)xanthen-9-one is CC(=O)C(C)Oc1cc(O)c2c(=O)c3cccc(C)c3oc2c1.
What is the InChIKey of 1-hydroxy-5-methyl-3-(3-oxobutan-2-yloxy)xanthen-9-one?
The InChIKey is REGVOEBDZBNXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-9-5-4-6-13-17(21)16-14(20)7-12(22-11(3)10(2)19)8-15(16)23-18(9)13/h4-8,11,20H,1-3H3.
What are the key properties of 1-hydroxy-5-methyl-3-(3-oxobutan-2-yloxy)xanthen-9-one?
1-hydroxy-5-methyl-3-(3-oxobutan-2-yloxy)xanthen-9-one has a molecular weight of 312.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-methyl-3-(3-oxobutan-2-yloxy)xanthen-9-one is sourced from PubChem (CID 6221829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).