1-fluoro-4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one

C20H19FO9 — CID 171936064

IUPAC1-fluoro-4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
SMILESCOc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(F)c2c1oc(=O)c1ccccc12
InChIInChI=1S/C20H19FO9/c1-27-17-11(28-20-16(25)15(24)14(23)12(7-22)29-20)6-10(21)13-8-4-2-3-5-9(8)19(26)30-18(13)17/h2-6,12,14-16,20,22-25H,7H2,1H3/t12-,14-,15+,16-,20-/m1/s1
InChIKeyRQPARRGIMZYJJJ-FCTSWLAKSA-N
MW422.36 g/mol
LogP0.27
Rot. Bonds4

About 1-fluoro-4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one

1-fluoro-4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one (PubChem CID 171936064) has the molecular formula C20H19FO9 and a molecular weight of 422.36 g/mol. Its IUPAC name is 1-fluoro-4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name1-fluoro-4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
PubChem CID171936064
Molecular FormulaC20H19FO9
Molecular Weight422.36 g/mol
Exact Mass422.10
IUPAC Name1-fluoro-4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
SMILESCOc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(F)c2c1oc(=O)c1ccccc12
InChIInChI=1S/C20H19FO9/c1-27-17-11(28-20-16(25)15(24)14(23)12(7-22)29-20)6-10(21)13-8-4-2-3-5-9(8)19(26)30-18(13)17/h2-6,12,14-16,20,22-25H,7H2,1H3/t12-,14-,15+,16-,20-/m1/s1
InChIKeyRQPARRGIMZYJJJ-FCTSWLAKSA-N
XLogP0.27
TPSA138.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-fluoro-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1,3]benzodioxolo[7,6-c]chromen-4-one
CID 171936192
6-hydroxy-7,14-dimethoxy-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 91048466
7-(2-hydroxyethyl)-4-methoxy-1-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
CID 171936104
6,7-dihydroxy-13-methoxy-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 162817575
7-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-14-hydroxy-6,13-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 162880824
8-methoxy-1,4-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
CID 171936110
3-hydroxy-4,5-dimethoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
CID 5316767
3,5-dihydroxy-8-methoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163022864
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
7-hydroxy-8-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 177417287
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162966343

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one?
The IUPAC name of 1-fluoro-4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one (CID 171936064) is 1-fluoro-4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one.
What is the SMILES notation for 1-fluoro-4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one?
The canonical SMILES for 1-fluoro-4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one is COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(F)c2c1oc(=O)c1ccccc12.
What is the InChIKey of 1-fluoro-4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one?
The InChIKey is RQPARRGIMZYJJJ-FCTSWLAKSA-N. The full InChI is InChI=1S/C20H19FO9/c1-27-17-11(28-20-16(25)15(24)14(23)12(7-22)29-20)6-10(21)13-8-4-2-3-5-9(8)19(26)30-18(13)17/h2-6,12,14-16,20,22-25H,7H2,1H3/t12-,14-,15+,16-,20-/m1/s1.
What are the key properties of 1-fluoro-4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one?
1-fluoro-4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one has a molecular weight of 422.36 g/mol, XLogP of 0.27, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one is sourced from PubChem (CID 171936064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).