(2R,3S)-2-(6-methoxy-3-pyridinyl)-3-methylpent-4-en-2-ol

C12H17NO2 — CID 166443721

IUPAC(2R,3S)-2-(6-methoxy-3-pyridinyl)-3-methylpent-4-en-2-ol
SMILESC=C[C@H](C)[C@@](C)(O)c1ccc(OC)nc1
InChIInChI=1S/C12H17NO2/c1-5-9(2)12(3,14)10-6-7-11(15-4)13-8-10/h5-9,14H,1H2,2-4H3/t9-,12+/m0/s1
InChIKeyQRPZCYIRPRROTP-JOYOIKCWSA-N
MW207.27 g/mol
LogP2.12
Rot. Bonds4

About (2R,3S)-2-(6-methoxy-3-pyridinyl)-3-methylpent-4-en-2-ol

(2R,3S)-2-(6-methoxy-3-pyridinyl)-3-methylpent-4-en-2-ol (PubChem CID 166443721) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (2R,3S)-2-(6-methoxy-3-pyridinyl)-3-methylpent-4-en-2-ol.

Molecular Properties

Compound Name(2R,3S)-2-(6-methoxy-3-pyridinyl)-3-methylpent-4-en-2-ol
PubChem CID166443721
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(2R,3S)-2-(6-methoxy-3-pyridinyl)-3-methylpent-4-en-2-ol
SMILESC=C[C@H](C)[C@@](C)(O)c1ccc(OC)nc1
InChIInChI=1S/C12H17NO2/c1-5-9(2)12(3,14)10-6-7-11(15-4)13-8-10/h5-9,14H,1H2,2-4H3/t9-,12+/m0/s1
InChIKeyQRPZCYIRPRROTP-JOYOIKCWSA-N
XLogP2.12
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,3S)-2-(6-methoxy-3-pyridinyl)-3-methylpent-4-en-2-ol?
The IUPAC name of (2R,3S)-2-(6-methoxy-3-pyridinyl)-3-methylpent-4-en-2-ol (CID 166443721) is (2R,3S)-2-(6-methoxy-3-pyridinyl)-3-methylpent-4-en-2-ol.
What is the SMILES notation for (2R,3S)-2-(6-methoxy-3-pyridinyl)-3-methylpent-4-en-2-ol?
The canonical SMILES for (2R,3S)-2-(6-methoxy-3-pyridinyl)-3-methylpent-4-en-2-ol is C=C[C@H](C)[C@@](C)(O)c1ccc(OC)nc1.
What is the InChIKey of (2R,3S)-2-(6-methoxy-3-pyridinyl)-3-methylpent-4-en-2-ol?
The InChIKey is QRPZCYIRPRROTP-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H17NO2/c1-5-9(2)12(3,14)10-6-7-11(15-4)13-8-10/h5-9,14H,1H2,2-4H3/t9-,12+/m0/s1.
What are the key properties of (2R,3S)-2-(6-methoxy-3-pyridinyl)-3-methylpent-4-en-2-ol?
(2R,3S)-2-(6-methoxy-3-pyridinyl)-3-methylpent-4-en-2-ol has a molecular weight of 207.27 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(6-methoxy-3-pyridinyl)-3-methylpent-4-en-2-ol is sourced from PubChem (CID 166443721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).