2-[4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one

C22H22O9 — CID 163024225

IUPAC2-[4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3ccc(O[C@H]4OC[C@](O)(CO)[C@H]4O)cc3)oc2c1
InChIInChI=1S/C22H22O9/c1-27-14-7-17(28-2)19-15(24)9-16(31-18(19)8-14)12-3-5-13(6-4-12)30-21-20(25)22(26,10-23)11-29-21/h3-9,20-21,23,25-26H,10-11H2,1-2H3/t20-,21+,22+/m0/s1
InChIKeyFNCGNVIFRRKVAT-BHDDXSALSA-N
MW430.41 g/mol
LogP1.30
Rot. Bonds6

About 2-[4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one

2-[4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one (PubChem CID 163024225) has the molecular formula C22H22O9 and a molecular weight of 430.41 g/mol. Its IUPAC name is 2-[4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name2-[4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one
PubChem CID163024225
Molecular FormulaC22H22O9
Molecular Weight430.41 g/mol
Exact Mass430.13
IUPAC Name2-[4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3ccc(O[C@H]4OC[C@](O)(CO)[C@H]4O)cc3)oc2c1
InChIInChI=1S/C22H22O9/c1-27-14-7-17(28-2)19-15(24)9-16(31-18(19)8-14)12-3-5-13(6-4-12)30-21-20(25)22(26,10-23)11-29-21/h3-9,20-21,23,25-26H,10-11H2,1-2H3/t20-,21+,22+/m0/s1
InChIKeyFNCGNVIFRRKVAT-BHDDXSALSA-N
XLogP1.30
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5,7-dimethoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 162954034
7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxychromen-4-one
CID 132934652
2-[4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one
CID 102147922
5,7-dimethoxy-2-(4-methylphenyl)chromen-4-one
CID 11623517
7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 101429690
7-methoxy-2-(4-methoxyphenyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 71307300
7-methoxy-2-(4-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 86333775
2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
CID 158796402
7-[(2S,3R,4R,5S,6S)-3-[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 138107469
[5-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 162873307
7-[(2R,3S,4R,5R,6S)-3-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one
CID 163009785
7-[(2R,3S,5R)-6-[[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one
CID 89041775

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one?
The IUPAC name of 2-[4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one (CID 163024225) is 2-[4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one.
What is the SMILES notation for 2-[4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one?
The canonical SMILES for 2-[4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one is COc1cc(OC)c2c(=O)cc(-c3ccc(O[C@H]4OC[C@](O)(CO)[C@H]4O)cc3)oc2c1.
What is the InChIKey of 2-[4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one?
The InChIKey is FNCGNVIFRRKVAT-BHDDXSALSA-N. The full InChI is InChI=1S/C22H22O9/c1-27-14-7-17(28-2)19-15(24)9-16(31-18(19)8-14)12-3-5-13(6-4-12)30-21-20(25)22(26,10-23)11-29-21/h3-9,20-21,23,25-26H,10-11H2,1-2H3/t20-,21+,22+/m0/s1.
What are the key properties of 2-[4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one?
2-[4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one has a molecular weight of 430.41 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one is sourced from PubChem (CID 163024225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).