8-[1-ethoxy-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]-7-methoxychromen-2-one

C23H30O10 — CID 71492466

IUPAC8-[1-ethoxy-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]-7-methoxychromen-2-one
SMILESC=C(C)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(OCC)c1c(OC)ccc2ccc(=O)oc12
InChIInChI=1S/C23H30O10/c1-5-30-22(16-13(29-4)8-6-12-7-9-15(25)32-21(12)16)20(11(2)3)33-23-19(28)18(27)17(26)14(10-24)31-23/h6-9,14,17-20,22-24,26-28H,2,5,10H2,1,3-4H3/t14-,17-,18+,19-,20?,22?,23+/m1/s1
InChIKeyYDQCMYOXERJOMQ-YEIKJUIJSA-N
MW466.48 g/mol
LogP0.64
Rot. Bonds9

About 8-[1-ethoxy-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]-7-methoxychromen-2-one

8-[1-ethoxy-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]-7-methoxychromen-2-one (PubChem CID 71492466) has the molecular formula C23H30O10 and a molecular weight of 466.48 g/mol. Its IUPAC name is 8-[1-ethoxy-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name8-[1-ethoxy-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]-7-methoxychromen-2-one
PubChem CID71492466
Molecular FormulaC23H30O10
Molecular Weight466.48 g/mol
Exact Mass466.18
IUPAC Name8-[1-ethoxy-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]-7-methoxychromen-2-one
SMILESC=C(C)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(OCC)c1c(OC)ccc2ccc(=O)oc12
InChIInChI=1S/C23H30O10/c1-5-30-22(16-13(29-4)8-6-12-7-9-15(25)32-21(12)16)20(11(2)3)33-23-19(28)18(27)17(26)14(10-24)31-23/h6-9,14,17-20,22-24,26-28H,2,5,10H2,1,3-4H3/t14-,17-,18+,19-,20?,22?,23+/m1/s1
InChIKeyYDQCMYOXERJOMQ-YEIKJUIJSA-N
XLogP0.64
TPSA148.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-one
CID 15101829
8-hydroxy-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162900632
8-[(1R,2R)-2-hydroxy-1-methoxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
CID 26183438
6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 5318566
7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162876702
[(1S)-3-hydroxy-3-methyl-2-oxo-1-[2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]butyl] 3-methylbutanoate
CID 132557425
8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
CID 46173917
7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;prop-1-en-2-olate
CID 86737088
(8R,9R)-9-hydroxy-8-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one
CID 162950093
(2R,3R,4S,5S,6R)-2-[(1R)-1-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 100948901
[3,4,5-trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 163015389
5-hydroxy-6,8-dimethoxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162902204

Frequently Asked Questions

What is the IUPAC name of 8-[1-ethoxy-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]-7-methoxychromen-2-one?
The IUPAC name of 8-[1-ethoxy-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]-7-methoxychromen-2-one (CID 71492466) is 8-[1-ethoxy-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]-7-methoxychromen-2-one.
What is the SMILES notation for 8-[1-ethoxy-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]-7-methoxychromen-2-one?
The canonical SMILES for 8-[1-ethoxy-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]-7-methoxychromen-2-one is C=C(C)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(OCC)c1c(OC)ccc2ccc(=O)oc12.
What is the InChIKey of 8-[1-ethoxy-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]-7-methoxychromen-2-one?
The InChIKey is YDQCMYOXERJOMQ-YEIKJUIJSA-N. The full InChI is InChI=1S/C23H30O10/c1-5-30-22(16-13(29-4)8-6-12-7-9-15(25)32-21(12)16)20(11(2)3)33-23-19(28)18(27)17(26)14(10-24)31-23/h6-9,14,17-20,22-24,26-28H,2,5,10H2,1,3-4H3/t14-,17-,18+,19-,20?,22?,23+/m1/s1.
What are the key properties of 8-[1-ethoxy-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]-7-methoxychromen-2-one?
8-[1-ethoxy-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]-7-methoxychromen-2-one has a molecular weight of 466.48 g/mol, XLogP of 0.64, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-ethoxy-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]-7-methoxychromen-2-one is sourced from PubChem (CID 71492466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).