(2R,3R)-3-(6-methoxy-3-pyridinyl)-2-prop-1-en-2-ylbutane-1,3-diol

C13H19NO3 — CID 146167568

IUPAC(2R,3R)-3-(6-methoxy-3-pyridinyl)-2-prop-1-en-2-ylbutane-1,3-diol
SMILESC=C(C)[C@H](CO)[C@@](C)(O)c1ccc(OC)nc1
InChIInChI=1S/C13H19NO3/c1-9(2)11(8-15)13(3,16)10-5-6-12(17-4)14-7-10/h5-7,11,15-16H,1,8H2,2-4H3/t11-,13-/m0/s1
InChIKeyBPCLIMIUGBFFOH-AAEUAGOBSA-N
MW237.30 g/mol
LogP1.48
Rot. Bonds5

About (2R,3R)-3-(6-methoxy-3-pyridinyl)-2-prop-1-en-2-ylbutane-1,3-diol

(2R,3R)-3-(6-methoxy-3-pyridinyl)-2-prop-1-en-2-ylbutane-1,3-diol (PubChem CID 146167568) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (2R,3R)-3-(6-methoxy-3-pyridinyl)-2-prop-1-en-2-ylbutane-1,3-diol.

Molecular Properties

Compound Name(2R,3R)-3-(6-methoxy-3-pyridinyl)-2-prop-1-en-2-ylbutane-1,3-diol
PubChem CID146167568
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(2R,3R)-3-(6-methoxy-3-pyridinyl)-2-prop-1-en-2-ylbutane-1,3-diol
SMILESC=C(C)[C@H](CO)[C@@](C)(O)c1ccc(OC)nc1
InChIInChI=1S/C13H19NO3/c1-9(2)11(8-15)13(3,16)10-5-6-12(17-4)14-7-10/h5-7,11,15-16H,1,8H2,2-4H3/t11-,13-/m0/s1
InChIKeyBPCLIMIUGBFFOH-AAEUAGOBSA-N
XLogP1.48
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(6-methoxy-3-pyridinyl)-2-prop-1-en-2-ylbutane-1,3-diol?
The IUPAC name of (2R,3R)-3-(6-methoxy-3-pyridinyl)-2-prop-1-en-2-ylbutane-1,3-diol (CID 146167568) is (2R,3R)-3-(6-methoxy-3-pyridinyl)-2-prop-1-en-2-ylbutane-1,3-diol.
What is the SMILES notation for (2R,3R)-3-(6-methoxy-3-pyridinyl)-2-prop-1-en-2-ylbutane-1,3-diol?
The canonical SMILES for (2R,3R)-3-(6-methoxy-3-pyridinyl)-2-prop-1-en-2-ylbutane-1,3-diol is C=C(C)[C@H](CO)[C@@](C)(O)c1ccc(OC)nc1.
What is the InChIKey of (2R,3R)-3-(6-methoxy-3-pyridinyl)-2-prop-1-en-2-ylbutane-1,3-diol?
The InChIKey is BPCLIMIUGBFFOH-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(2)11(8-15)13(3,16)10-5-6-12(17-4)14-7-10/h5-7,11,15-16H,1,8H2,2-4H3/t11-,13-/m0/s1.
What are the key properties of (2R,3R)-3-(6-methoxy-3-pyridinyl)-2-prop-1-en-2-ylbutane-1,3-diol?
(2R,3R)-3-(6-methoxy-3-pyridinyl)-2-prop-1-en-2-ylbutane-1,3-diol has a molecular weight of 237.30 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(6-methoxy-3-pyridinyl)-2-prop-1-en-2-ylbutane-1,3-diol is sourced from PubChem (CID 146167568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).