2-(3,4-dimethoxyphenyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one

C22H22O9 — CID 102522457

IUPAC2-(3,4-dimethoxyphenyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
SMILESCOc1ccc(-c2oc3ccccc3c(=O)c2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1OC
InChIInChI=1S/C22H22O9/c1-27-15-8-7-11(9-16(15)28-2)20-21(17(24)12-5-3-4-6-14(12)30-20)31-22-19(26)18(25)13(23)10-29-22/h3-9,13,18-19,22-23,25-26H,10H2,1-2H3/t13-,18+,19-,22+/m1/s1
InChIKeyMZBVXLGJDBAOPM-SQOVXBCMSA-N
MW430.41 g/mol
LogP1.29
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one

2-(3,4-dimethoxyphenyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one (PubChem CID 102522457) has the molecular formula C22H22O9 and a molecular weight of 430.41 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
PubChem CID102522457
Molecular FormulaC22H22O9
Molecular Weight430.41 g/mol
Exact Mass430.13
IUPAC Name2-(3,4-dimethoxyphenyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
SMILESCOc1ccc(-c2oc3ccccc3c(=O)c2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1OC
InChIInChI=1S/C22H22O9/c1-27-15-8-7-11(9-16(15)28-2)20-21(17(24)12-5-3-4-6-14(12)30-20)31-22-19(26)18(25)13(23)10-29-22/h3-9,13,18-19,22-23,25-26H,10H2,1-2H3/t13-,18+,19-,22+/m1/s1
InChIKeyMZBVXLGJDBAOPM-SQOVXBCMSA-N
XLogP1.29
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3,4-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 102522459
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 162907238
2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 10295490
3-[(2R,3S,4R,5R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 162864220
2-(3,4-dimethoxyphenyl)-3-phenylchromen-4-one
CID 140540725
6-(3-hydroxy-4-methoxyphenyl)-9-methoxy-7-(3,4,5-trihydroxyoxan-2-yl)oxy-[1,3]dioxolo[4,5-g]chromen-8-one
CID 74978511
3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 11158549
2-(3,4-dimethoxyphenyl)-5-hydroxy-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 163105437
3-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one
CID 162874313
3-[(2S,3R,4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-phenylchromen-4-one
CID 46173724
2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 14234930
(2S,3R,4R,5S)-2-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 758005

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one (CID 102522457) is 2-(3,4-dimethoxyphenyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one is COc1ccc(-c2oc3ccccc3c(=O)c2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one?
The InChIKey is MZBVXLGJDBAOPM-SQOVXBCMSA-N. The full InChI is InChI=1S/C22H22O9/c1-27-15-8-7-11(9-16(15)28-2)20-21(17(24)12-5-3-4-6-14(12)30-20)31-22-19(26)18(25)13(23)10-29-22/h3-9,13,18-19,22-23,25-26H,10H2,1-2H3/t13-,18+,19-,22+/m1/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one?
2-(3,4-dimethoxyphenyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one has a molecular weight of 430.41 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 102522457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).