(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-3,4,5-triol

C14H23NO4 — CID 135302845

IUPAC(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-3,4,5-triol
SMILESC=C/C=C\C=C(/C)C[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H23NO4/c1-3-4-5-6-9(2)7-10-12(17)14(19)13(18)11(8-16)15-10/h3-6,10-19H,1,7-8H2,2H3/b5-4-,9-6+/t10-,11-,12+,13-,14-/m1/s1
InChIKeyXDWLTCVMVZJFNY-XNLGYUGJSA-N
MW269.34 g/mol
LogP-0.52
Rot. Bonds5

About (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-3,4,5-triol

(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-3,4,5-triol (PubChem CID 135302845) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-3,4,5-triol
PubChem CID135302845
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-3,4,5-triol
SMILESC=C/C=C\C=C(/C)C[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H23NO4/c1-3-4-5-6-9(2)7-10-12(17)14(19)13(18)11(8-16)15-10/h3-6,10-19H,1,7-8H2,2H3/b5-4-,9-6+/t10-,11-,12+,13-,14-/m1/s1
InChIKeyXDWLTCVMVZJFNY-XNLGYUGJSA-N
XLogP-0.52
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-0.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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,6R)-2-(hydroxymethyl)-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-3,4,5-triol (CID 135302845) is (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-3,4,5-triol is C=C/C=C\C=C(/C)C[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-3,4,5-triol?
The InChIKey is XDWLTCVMVZJFNY-XNLGYUGJSA-N. The full InChI is InChI=1S/C14H23NO4/c1-3-4-5-6-9(2)7-10-12(17)14(19)13(18)11(8-16)15-10/h3-6,10-19H,1,7-8H2,2H3/b5-4-,9-6+/t10-,11-,12+,13-,14-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-3,4,5-triol has a molecular weight of 269.34 g/mol, XLogP of -0.52, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-3,4,5-triol is sourced from PubChem (CID 135302845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).