(2R,3R,4R,5S)-1-[(Z,3Z)-3-ethylidenehex-4-enyl]-2-methylpiperidine-3,4,5-triol

C14H25NO3 — CID 167154707

IUPAC(2R,3R,4R,5S)-1-[(Z,3Z)-3-ethylidenehex-4-enyl]-2-methylpiperidine-3,4,5-triol
SMILESC/C=C\C(=C/C)CCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1C
InChIInChI=1S/C14H25NO3/c1-4-6-11(5-2)7-8-15-9-12(16)14(18)13(17)10(15)3/h4-6,10,12-14,16-18H,7-9H2,1-3H3/b6-4-,11-5+/t10-,12+,13-,14-/m1/s1
InChIKeyOEXAGBJBPVFUBO-KLJYXADJSA-N
MW255.36 g/mol
LogP0.69
Rot. Bonds4

About (2R,3R,4R,5S)-1-[(Z,3Z)-3-ethylidenehex-4-enyl]-2-methylpiperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[(Z,3Z)-3-ethylidenehex-4-enyl]-2-methylpiperidine-3,4,5-triol (PubChem CID 167154707) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[(Z,3Z)-3-ethylidenehex-4-enyl]-2-methylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[(Z,3Z)-3-ethylidenehex-4-enyl]-2-methylpiperidine-3,4,5-triol
PubChem CID167154707
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name(2R,3R,4R,5S)-1-[(Z,3Z)-3-ethylidenehex-4-enyl]-2-methylpiperidine-3,4,5-triol
SMILESC/C=C\C(=C/C)CCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1C
InChIInChI=1S/C14H25NO3/c1-4-6-11(5-2)7-8-15-9-12(16)14(18)13(17)10(15)3/h4-6,10,12-14,16-18H,7-9H2,1-3H3/b6-4-,11-5+/t10-,12+,13-,14-/m1/s1
InChIKeyOEXAGBJBPVFUBO-KLJYXADJSA-N
XLogP0.69
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,4R,5S)-1-[(Z,3Z)-3-ethylidenehex-4-enyl]-2-methylpiperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[(Z,3Z)-3-ethylidenehex-4-enyl]-2-methylpiperidine-3,4,5-triol (CID 167154707) is (2R,3R,4R,5S)-1-[(Z,3Z)-3-ethylidenehex-4-enyl]-2-methylpiperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[(Z,3Z)-3-ethylidenehex-4-enyl]-2-methylpiperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[(Z,3Z)-3-ethylidenehex-4-enyl]-2-methylpiperidine-3,4,5-triol is C/C=C\C(=C/C)CCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1C.
What is the InChIKey of (2R,3R,4R,5S)-1-[(Z,3Z)-3-ethylidenehex-4-enyl]-2-methylpiperidine-3,4,5-triol?
The InChIKey is OEXAGBJBPVFUBO-KLJYXADJSA-N. The full InChI is InChI=1S/C14H25NO3/c1-4-6-11(5-2)7-8-15-9-12(16)14(18)13(17)10(15)3/h4-6,10,12-14,16-18H,7-9H2,1-3H3/b6-4-,11-5+/t10-,12+,13-,14-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[(Z,3Z)-3-ethylidenehex-4-enyl]-2-methylpiperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[(Z,3Z)-3-ethylidenehex-4-enyl]-2-methylpiperidine-3,4,5-triol has a molecular weight of 255.36 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[(Z,3Z)-3-ethylidenehex-4-enyl]-2-methylpiperidine-3,4,5-triol is sourced from PubChem (CID 167154707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).