(2R,3R,4E,6E)-7-(6-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol

C13H17NO2 — CID 102030587

IUPAC(2R,3R,4E,6E)-7-(6-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol
SMILESCc1cccc(/C=C/C=C/[C@@H](O)[C@@H](C)O)n1
InChIInChI=1S/C13H17NO2/c1-10-6-5-8-12(14-10)7-3-4-9-13(16)11(2)15/h3-9,11,13,15-16H,1-2H3/b7-3+,9-4+/t11-,13-/m1/s1
InChIKeyFPEBFGXZDHDQDZ-LCBWDRAZSA-N
MW219.28 g/mol
LogP1.70
Rot. Bonds4

About (2R,3R,4E,6E)-7-(6-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol

(2R,3R,4E,6E)-7-(6-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol (PubChem CID 102030587) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2R,3R,4E,6E)-7-(6-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol.

Molecular Properties

Compound Name(2R,3R,4E,6E)-7-(6-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol
PubChem CID102030587
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2R,3R,4E,6E)-7-(6-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol
SMILESCc1cccc(/C=C/C=C/[C@@H](O)[C@@H](C)O)n1
InChIInChI=1S/C13H17NO2/c1-10-6-5-8-12(14-10)7-3-4-9-13(16)11(2)15/h3-9,11,13,15-16H,1-2H3/b7-3+,9-4+/t11-,13-/m1/s1
InChIKeyFPEBFGXZDHDQDZ-LCBWDRAZSA-N
XLogP1.70
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4E,6E)-7-(6-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol?
The IUPAC name of (2R,3R,4E,6E)-7-(6-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol (CID 102030587) is (2R,3R,4E,6E)-7-(6-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol.
What is the SMILES notation for (2R,3R,4E,6E)-7-(6-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol?
The canonical SMILES for (2R,3R,4E,6E)-7-(6-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol is Cc1cccc(/C=C/C=C/[C@@H](O)[C@@H](C)O)n1.
What is the InChIKey of (2R,3R,4E,6E)-7-(6-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol?
The InChIKey is FPEBFGXZDHDQDZ-LCBWDRAZSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10-6-5-8-12(14-10)7-3-4-9-13(16)11(2)15/h3-9,11,13,15-16H,1-2H3/b7-3+,9-4+/t11-,13-/m1/s1.
What are the key properties of (2R,3R,4E,6E)-7-(6-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol?
(2R,3R,4E,6E)-7-(6-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol has a molecular weight of 219.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4E,6E)-7-(6-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol is sourced from PubChem (CID 102030587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).