pyridin-3-ylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate

C19H27NO6 — CID 155326813

IUPACpyridin-3-ylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
SMILESC[C@H](CC/C=C/C(=O)OCc1cccnc1)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C19H27NO6/c1-13(25-19-17(22)10-16(21)14(2)26-19)6-3-4-8-18(23)24-12-15-7-5-9-20-11-15/h4-5,7-9,11,13-14,16-17,19,21-22H,3,6,10,12H2,1-2H3/b8-4+/t13-,14+,16-,17-,19-/m1/s1
InChIKeyZRNKMMYWHRLVOK-ZFOVETDOSA-N
MW365.43 g/mol
LogP1.72
Rot. Bonds8

About pyridin-3-ylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate

pyridin-3-ylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate (PubChem CID 155326813) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is pyridin-3-ylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
PubChem CID155326813
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Namepyridin-3-ylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
SMILESC[C@H](CC/C=C/C(=O)OCc1cccnc1)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C19H27NO6/c1-13(25-19-17(22)10-16(21)14(2)26-19)6-3-4-8-18(23)24-12-15-7-5-9-20-11-15/h4-5,7-9,11,13-14,16-17,19,21-22H,3,6,10,12H2,1-2H3/b8-4+/t13-,14+,16-,17-,19-/m1/s1
InChIKeyZRNKMMYWHRLVOK-ZFOVETDOSA-N
XLogP1.72
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 155326811
pyridin-3-ylmethyl hex-2-enoate
CID 173039586
pyridin-3-ylmethyl (2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenoate
CID 91726940
tris(benzyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate);cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate;(E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1-pyrrolidin-1-ylhept-2-en-1-one;ethyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate;ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate;2-phenylethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate;propan-2-yl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 167688698
(7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one
CID 144528479
tris(benzyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate);cis-ethyl (1S,2S)-2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate;cis-ethyl (1R,2R)-2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate;cyclohexylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate;(E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1-pyrrolidin-1-ylhept-2-en-1-one;ethyl 2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate;ethyl (Z,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate;ethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate;ethyl (E,6R)-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate;2-phenylethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate;propan-2-yl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate;trans-ethyl (1S,2R)-2-[(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]cyclopropane-1-carboxylate
CID 167547197
(20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid
CID 86289709
benzyl (4R)-4-[(3S,5R)-5-(3-amino-2-methylpropanoyl)oxy-3-hydroxy-6-methyloxan-2-yl]oxypentanoate
CID 144528482
(2S,3R,5R,6R)-6-[(2R,5E)-7-(2-ethylbutoxy)octa-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol
CID 155326855
pyridin-3-ylmethyl 4-methylpentanoate
CID 14009314
propan-2-yl 2-[(3R)-3-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-3-methylcyclopropane-1-carboxylate
CID 155735546
[(2R,5R)-2-[(E,2S)-11-ethoxy-11-oxoundec-9-en-2-yl]oxy-5,6-dimethyloxan-3-yl] benzoate
CID 118894209

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate?
The IUPAC name of pyridin-3-ylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate (CID 155326813) is pyridin-3-ylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate.
What is the SMILES notation for pyridin-3-ylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate?
The canonical SMILES for pyridin-3-ylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate is C[C@H](CC/C=C/C(=O)OCc1cccnc1)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O.
What is the InChIKey of pyridin-3-ylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate?
The InChIKey is ZRNKMMYWHRLVOK-ZFOVETDOSA-N. The full InChI is InChI=1S/C19H27NO6/c1-13(25-19-17(22)10-16(21)14(2)26-19)6-3-4-8-18(23)24-12-15-7-5-9-20-11-15/h4-5,7-9,11,13-14,16-17,19,21-22H,3,6,10,12H2,1-2H3/b8-4+/t13-,14+,16-,17-,19-/m1/s1.
What are the key properties of pyridin-3-ylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate?
pyridin-3-ylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate has a molecular weight of 365.43 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate is sourced from PubChem (CID 155326813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).