(E)-5,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid

C26H35NO6 — CID 143276396

IUPAC(E)-5,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid
SMILESCOCc1c(C(C)C)nc(C(C)C)c(/C=C/C(O)(O)CCCC(=O)O)c1-c1ccc(O)cc1
InChIInChI=1S/C26H35NO6/c1-16(2)24-20(12-14-26(31,32)13-6-7-22(29)30)23(18-8-10-19(28)11-9-18)21(15-33-5)25(27-24)17(3)4/h8-12,14,16-17,28,31-32H,6-7,13,15H2,1-5H3,(H,29,30)/b14-12+
InChIKeyNOTRERCWLYMWTH-WYMLVPIESA-N
MW457.57 g/mol
LogP4.80
Rot. Bonds11

About (E)-5,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid

(E)-5,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid (PubChem CID 143276396) has the molecular formula C26H35NO6 and a molecular weight of 457.57 g/mol. Its IUPAC name is (E)-5,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid.

Molecular Properties

Compound Name(E)-5,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid
PubChem CID143276396
Molecular FormulaC26H35NO6
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Name(E)-5,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid
SMILESCOCc1c(C(C)C)nc(C(C)C)c(/C=C/C(O)(O)CCCC(=O)O)c1-c1ccc(O)cc1
InChIInChI=1S/C26H35NO6/c1-16(2)24-20(12-14-26(31,32)13-6-7-22(29)30)23(18-8-10-19(28)11-9-18)21(15-33-5)25(27-24)17(3)4/h8-12,14,16-17,28,31-32H,6-7,13,15H2,1-5H3,(H,29,30)/b14-12+
InChIKeyNOTRERCWLYMWTH-WYMLVPIESA-N
XLogP4.80
TPSA120.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(E,3R,5S)-3,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid
CID 135514466
sodium;(3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 172995980
(E)-8-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one
CID 71020993
(E,3R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide
CID 149125152
7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide
CID 123422616
3-[2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 70281925
[4-(nitrooxymethyl)phenyl] (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 11479022
[3-(nitrooxymethyl)phenyl]methyl (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 11433569
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 11561346
[3-(nitrooxymethyl)phenyl] (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 11330961
[5-[(E)-but-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol
CID 22004914
methyl (E)-5-hydroxy-7-[5-[(E)-3-hydroxy-7-methoxy-5,7-dioxohept-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3-oxohept-6-enoate
CID 67734688

Frequently Asked Questions

What is the IUPAC name of (E)-5,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid?
The IUPAC name of (E)-5,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid (CID 143276396) is (E)-5,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid.
What is the SMILES notation for (E)-5,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid?
The canonical SMILES for (E)-5,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid is COCc1c(C(C)C)nc(C(C)C)c(/C=C/C(O)(O)CCCC(=O)O)c1-c1ccc(O)cc1.
What is the InChIKey of (E)-5,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid?
The InChIKey is NOTRERCWLYMWTH-WYMLVPIESA-N. The full InChI is InChI=1S/C26H35NO6/c1-16(2)24-20(12-14-26(31,32)13-6-7-22(29)30)23(18-8-10-19(28)11-9-18)21(15-33-5)25(27-24)17(3)4/h8-12,14,16-17,28,31-32H,6-7,13,15H2,1-5H3,(H,29,30)/b14-12+.
What are the key properties of (E)-5,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid?
(E)-5,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid has a molecular weight of 457.57 g/mol, XLogP of 4.80, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid is sourced from PubChem (CID 143276396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).