3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate

C25H23O12- — CID 90657319

IUPAC3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate
SMILESCOc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1
InChIInChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)/p-1/t18-,22-,23+,24-,25-/m1/s1
InChIKeyRDTAGQKYPGLCBK-GOZZSVHWSA-M
MW515.45 g/mol
LogP-0.66
Rot. Bonds8

About 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate

3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate (PubChem CID 90657319) has the molecular formula C25H23O12- and a molecular weight of 515.45 g/mol. Its IUPAC name is 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate.

Molecular Properties

Compound Name3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate
PubChem CID90657319
Molecular FormulaC25H23O12-
Molecular Weight515.45 g/mol
Exact Mass515.12
IUPAC Name3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate
SMILESCOc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1
InChIInChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)/p-1/t18-,22-,23+,24-,25-/m1/s1
InChIKeyRDTAGQKYPGLCBK-GOZZSVHWSA-M
XLogP-0.66
TPSA185.02 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.45
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate
CID 90657625
3-oxo-3-[[(3S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
CID 122663064
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 15098240
3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162897033
7-methoxy-3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 162847847
3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one
CID 162818894
3-(4-methoxyphenyl)-7-(3,4,5,6-tetrahydroxyoxan-2-yl)oxychromen-4-one
CID 162818892
7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 131751509
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one
CID 162992860
3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 53349496
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid
CID 101010453
3-(4-bromophenyl)-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51444375

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate?
The IUPAC name of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate (CID 90657319) is 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate.
What is the SMILES notation for 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate?
The canonical SMILES for 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate is COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1.
What is the InChIKey of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate?
The InChIKey is RDTAGQKYPGLCBK-GOZZSVHWSA-M. The full InChI is InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)/p-1/t18-,22-,23+,24-,25-/m1/s1.
What are the key properties of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate?
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate has a molecular weight of 515.45 g/mol, XLogP of -0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate is sourced from PubChem (CID 90657319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).