(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;(2R)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;bis(pyridine-3-carboxylic acid)

C44H38N2O16 — CID 139144769

IUPAC(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;(2R)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;bis(pyridine-3-carboxylic acid)
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O.COc1ccc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O.O=C(O)c1cccnc1.O=C(O)c1cccnc1
InChIInChI=1S/2C16H14O6.2C6H5NO2/c2*1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14;2*8-6(9)5-2-1-3-7-4-5/h2*2-6,14,17-19H,7H2,1H3;2*1-4H,(H,8,9)/t2*14-;;/m10../s1
InChIKeyCIUDDMQYLBGMGE-XUZVGNKESA-N
MW850.79 g/mol
LogP6.60
Rot. Bonds6

About (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;(2R)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;bis(pyridine-3-carboxylic acid)

(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;(2R)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;bis(pyridine-3-carboxylic acid) (PubChem CID 139144769) has the molecular formula C44H38N2O16 and a molecular weight of 850.79 g/mol. Its IUPAC name is (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;(2R)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;bis(pyridine-3-carboxylic acid).

Molecular Properties

Compound Name(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;(2R)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;bis(pyridine-3-carboxylic acid)
PubChem CID139144769
Molecular FormulaC44H38N2O16
Molecular Weight850.79 g/mol
Exact Mass850.22
IUPAC Name(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;(2R)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;bis(pyridine-3-carboxylic acid)
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O.COc1ccc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O.O=C(O)c1cccnc1.O=C(O)c1cccnc1
InChIInChI=1S/2C16H14O6.2C6H5NO2/c2*1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14;2*8-6(9)5-2-1-3-7-4-5/h2*2-6,14,17-19H,7H2,1H3;2*1-4H,(H,8,9)/t2*14-;;/m10../s1
InChIKeyCIUDDMQYLBGMGE-XUZVGNKESA-N
XLogP6.60
TPSA292.82 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500850.79
LogP ≤ 56.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;(2R)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;bis(pyridine-3-carboxylic acid) with MolForge

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Related Compounds

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CID 59599515
5,7-dimethoxy-3-[3-[2-[(1E,4E)-3-oxo-5-pyridin-2-ylpenta-1,4-dienyl]phenoxy]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 145979255
[(1S,14S)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-yl] pyridine-3-carboxylate
CID 117726779
7-hydroxy-8-methoxy-3-methyl-10-oxo-10H-chromeno[3,2-c]pyridine-9-carboxylic acid
CID 73349168
[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate
CID 101005209
8-Methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one
CID 166625051
5,7-Dihydroxy-6-[6-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]hexoxy]-2-phenylchromen-4-one
CID 137644293
5,7-dimethoxy-3-[4-[4-[(1E,4E)-3-oxo-5-pyridin-2-ylpenta-1,4-dienyl]phenoxy]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 145989167
4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]butyl (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 162647408
[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] pyridine-4-carboxylate
CID 9931416
7,8-Dihydroxy-2-(3-pyridinyl)-4H-1-benzopyran-4-one
CID 44624869
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl nicotinate
CID 5464503

Frequently Asked Questions

What is the IUPAC name of (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;(2R)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;bis(pyridine-3-carboxylic acid)?
The IUPAC name of (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;(2R)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;bis(pyridine-3-carboxylic acid) (CID 139144769) is (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;(2R)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;bis(pyridine-3-carboxylic acid).
What is the SMILES notation for (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;(2R)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;bis(pyridine-3-carboxylic acid)?
The canonical SMILES for (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;(2R)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;bis(pyridine-3-carboxylic acid) is COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O.COc1ccc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O.O=C(O)c1cccnc1.O=C(O)c1cccnc1.
What is the InChIKey of (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;(2R)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;bis(pyridine-3-carboxylic acid)?
The InChIKey is CIUDDMQYLBGMGE-XUZVGNKESA-N. The full InChI is InChI=1S/2C16H14O6.2C6H5NO2/c2*1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14;2*8-6(9)5-2-1-3-7-4-5/h2*2-6,14,17-19H,7H2,1H3;2*1-4H,(H,8,9)/t2*14-;;/m10../s1.
What are the key properties of (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;(2R)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;bis(pyridine-3-carboxylic acid)?
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;(2R)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;bis(pyridine-3-carboxylic acid) has a molecular weight of 850.79 g/mol, XLogP of 6.60, 6 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;(2R)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;bis(pyridine-3-carboxylic acid) is sourced from PubChem (CID 139144769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).