3,4,5-trihydroxy-6-[3-(hydroxymethyl)-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid

C24H26N2O8 — CID 77298633

IUPAC3,4,5-trihydroxy-6-[3-(hydroxymethyl)-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid
SMILESO=C(O)C1OC(Oc2ccc(C=C3CCCN=C3c3cccnc3)c(CO)c2)C(O)C(O)C1O
InChIInChI=1S/C24H26N2O8/c27-12-16-10-17(33-24-21(30)19(28)20(29)22(34-24)23(31)32)6-5-13(16)9-14-3-2-8-26-18(14)15-4-1-7-25-11-15/h1,4-7,9-11,19-22,24,27-30H,2-3,8,12H2,(H,31,32)
InChIKeyXMMFSUYGWBVMOA-UHFFFAOYSA-N
MW470.48 g/mol
LogP0.51
Rot. Bonds6

About 3,4,5-trihydroxy-6-[3-(hydroxymethyl)-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[3-(hydroxymethyl)-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid (PubChem CID 77298633) has the molecular formula C24H26N2O8 and a molecular weight of 470.48 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[3-(hydroxymethyl)-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[3-(hydroxymethyl)-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid
PubChem CID77298633
Molecular FormulaC24H26N2O8
Molecular Weight470.48 g/mol
Exact Mass470.17
IUPAC Name3,4,5-trihydroxy-6-[3-(hydroxymethyl)-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid
SMILESO=C(O)C1OC(Oc2ccc(C=C3CCCN=C3c3cccnc3)c(CO)c2)C(O)C(O)C1O
InChIInChI=1S/C24H26N2O8/c27-12-16-10-17(33-24-21(30)19(28)20(29)22(34-24)23(31)32)6-5-13(16)9-14-3-2-8-26-18(14)15-4-1-7-25-11-15/h1,4-7,9-11,19-22,24,27-30H,2-3,8,12H2,(H,31,32)
InChIKeyXMMFSUYGWBVMOA-UHFFFAOYSA-N
XLogP0.51
TPSA161.93 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 50.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

3,4,5-trihydroxy-6-[3-(hydroxymethyl)-4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid
CID 67474341
3,4,5-trihydroxy-6-[3-methoxy-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid
CID 76577482
3-[(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;hydron;dichloride
CID 66618703
3-[(5E)-5-[(2-methoxy-4-propan-2-yloxyphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
CID 24876940
(4R,5R,6R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid
CID 163199522
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid
CID 90470547
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
3-[(5Z)-5-[[2-fluoro-4-(3-methoxyphenyl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
CID 67337325
3-[(5E)-5-[[2-methoxy-4-(3-methylphenoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride
CID 24877190
3-[(5E)-5-[(4-phenylphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride
CID 161148903
3-[5-[[2-(3-fluorophenyl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
CID 67337262

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[3-(hydroxymethyl)-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[3-(hydroxymethyl)-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid (CID 77298633) is 3,4,5-trihydroxy-6-[3-(hydroxymethyl)-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[3-(hydroxymethyl)-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[3-(hydroxymethyl)-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid is O=C(O)C1OC(Oc2ccc(C=C3CCCN=C3c3cccnc3)c(CO)c2)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-[3-(hydroxymethyl)-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid?
The InChIKey is XMMFSUYGWBVMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O8/c27-12-16-10-17(33-24-21(30)19(28)20(29)22(34-24)23(31)32)6-5-13(16)9-14-3-2-8-26-18(14)15-4-1-7-25-11-15/h1,4-7,9-11,19-22,24,27-30H,2-3,8,12H2,(H,31,32).
What are the key properties of 3,4,5-trihydroxy-6-[3-(hydroxymethyl)-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[3-(hydroxymethyl)-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 470.48 g/mol, XLogP of 0.51, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[3-(hydroxymethyl)-4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 77298633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).