6-chloro-4-ethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

C17H19ClO8 — CID 8015717

IUPAC6-chloro-4-ethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SMILESCCc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(Cl)cc12
InChIInChI=1S/C17H19ClO8/c1-2-7-3-13(20)24-10-5-11(9(18)4-8(7)10)25-17-16(23)15(22)14(21)12(6-19)26-17/h3-5,12,14-17,19,21-23H,2,6H2,1H3/t12-,14-,15+,16-,17-/m1/s1
InChIKeyATIPNNBWCXUITL-USACIQFYSA-N
MW386.78 g/mol
LogP0.19
Rot. Bonds4

About 6-chloro-4-ethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

6-chloro-4-ethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (PubChem CID 8015717) has the molecular formula C17H19ClO8 and a molecular weight of 386.78 g/mol. Its IUPAC name is 6-chloro-4-ethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name6-chloro-4-ethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
PubChem CID8015717
Molecular FormulaC17H19ClO8
Molecular Weight386.78 g/mol
Exact Mass386.08
IUPAC Name6-chloro-4-ethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SMILESCCc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(Cl)cc12
InChIInChI=1S/C17H19ClO8/c1-2-7-3-13(20)24-10-5-11(9(18)4-8(7)10)25-17-16(23)15(22)14(21)12(6-19)26-17/h3-5,12,14-17,19,21-23H,2,6H2,1H3/t12-,14-,15+,16-,17-/m1/s1
InChIKeyATIPNNBWCXUITL-USACIQFYSA-N
XLogP0.19
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.78
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(trifluoromethyl)chromen-2-one
CID 172641247
2-chloro-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 124897982
4-propyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 163078080
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 124920453
7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162876702
2-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]acetohydrazide
CID 102401432
6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one
CID 805749
7-hydroxy-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 7064536
4-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 14961341
(2R,3R,4S,5R,6R)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162853406
(2S,3R,4R,5S,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 712270
(2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124897409

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-ethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The IUPAC name of 6-chloro-4-ethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (CID 8015717) is 6-chloro-4-ethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.
What is the SMILES notation for 6-chloro-4-ethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The canonical SMILES for 6-chloro-4-ethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is CCc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(Cl)cc12.
What is the InChIKey of 6-chloro-4-ethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The InChIKey is ATIPNNBWCXUITL-USACIQFYSA-N. The full InChI is InChI=1S/C17H19ClO8/c1-2-7-3-13(20)24-10-5-11(9(18)4-8(7)10)25-17-16(23)15(22)14(21)12(6-19)26-17/h3-5,12,14-17,19,21-23H,2,6H2,1H3/t12-,14-,15+,16-,17-/m1/s1.
What are the key properties of 6-chloro-4-ethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
6-chloro-4-ethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one has a molecular weight of 386.78 g/mol, XLogP of 0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-ethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is sourced from PubChem (CID 8015717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).