1,8-dihydroxy-3-(3-hydroxybutoxy)xanthen-9-one

C17H16O6 — CID 86054399

IUPAC1,8-dihydroxy-3-(3-hydroxybutoxy)xanthen-9-one
SMILESCC(O)CCOc1cc(O)c2c(=O)c3c(O)cccc3oc2c1
InChIInChI=1S/C17H16O6/c1-9(18)5-6-22-10-7-12(20)16-14(8-10)23-13-4-2-3-11(19)15(13)17(16)21/h2-4,7-9,18-20H,5-6H2,1H3
InChIKeyBVGCPICXZZPKED-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.51
Rot. Bonds4

About 1,8-dihydroxy-3-(3-hydroxybutoxy)xanthen-9-one

1,8-dihydroxy-3-(3-hydroxybutoxy)xanthen-9-one (PubChem CID 86054399) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is 1,8-dihydroxy-3-(3-hydroxybutoxy)xanthen-9-one.

Molecular Properties

Compound Name1,8-dihydroxy-3-(3-hydroxybutoxy)xanthen-9-one
PubChem CID86054399
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name1,8-dihydroxy-3-(3-hydroxybutoxy)xanthen-9-one
SMILESCC(O)CCOc1cc(O)c2c(=O)c3c(O)cccc3oc2c1
InChIInChI=1S/C17H16O6/c1-9(18)5-6-22-10-7-12(20)16-14(8-10)23-13-4-2-3-11(19)15(13)17(16)21/h2-4,7-9,18-20H,5-6H2,1H3
InChIKeyBVGCPICXZZPKED-UHFFFAOYSA-N
XLogP2.51
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1,8-dihydroxyxanthen-9-one
CID 164763934
1-hydroxy-3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]xanthen-9-one
CID 53305863
1-hydroxy-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]xanthen-9-one iodide
CID 118713872
1,5-dihydroxy-3-methoxyxanthen-9-one
CID 5281651
3-[(4-fluorophenyl)methoxy]-1-hydroxyxanthen-9-one
CID 6226763
5-hydroxy-7-(2-hydroxyethoxy)-2-phenylchromen-4-one
CID 15896568
2,8-dihydroxy-1-(1-hydroxy-3-methylbut-2-enyl)xanthen-9-one
CID 143778281
N-[4-[5-(1-hydroxy-9-oxoxanthen-3-yl)oxypentylsulfonylamino]phenyl]acetamide
CID 175126976
3-(3-chloro-2-sulfanylpropoxy)-1-hydroxy-5-methoxyxanthen-9-one
CID 51038187
5-hydroxy-2-(4-hydroxyphenyl)-3-methyl-7-phenylmethoxychromen-4-one
CID 91601169
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-3-(2-methylpropoxy)-7-phenylmethoxychromen-4-one
CID 145041831
2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-2-[1-(tributylazaniumyl)butyl]chromen-7-yl]oxyacetate
CID 140638726

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-3-(3-hydroxybutoxy)xanthen-9-one?
The IUPAC name of 1,8-dihydroxy-3-(3-hydroxybutoxy)xanthen-9-one (CID 86054399) is 1,8-dihydroxy-3-(3-hydroxybutoxy)xanthen-9-one.
What is the SMILES notation for 1,8-dihydroxy-3-(3-hydroxybutoxy)xanthen-9-one?
The canonical SMILES for 1,8-dihydroxy-3-(3-hydroxybutoxy)xanthen-9-one is CC(O)CCOc1cc(O)c2c(=O)c3c(O)cccc3oc2c1.
What is the InChIKey of 1,8-dihydroxy-3-(3-hydroxybutoxy)xanthen-9-one?
The InChIKey is BVGCPICXZZPKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-9(18)5-6-22-10-7-12(20)16-14(8-10)23-13-4-2-3-11(19)15(13)17(16)21/h2-4,7-9,18-20H,5-6H2,1H3.
What are the key properties of 1,8-dihydroxy-3-(3-hydroxybutoxy)xanthen-9-one?
1,8-dihydroxy-3-(3-hydroxybutoxy)xanthen-9-one has a molecular weight of 316.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-3-(3-hydroxybutoxy)xanthen-9-one is sourced from PubChem (CID 86054399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).