(2R,3R,4R,5S)-1-[(2E,3Z)-5-butoxy-4-methyl-2-propylidenehexa-3,5-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C20H35NO5 — CID 143334577

IUPAC(2R,3R,4R,5S)-1-[(2E,3Z)-5-butoxy-4-methyl-2-propylidenehexa-3,5-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESC=C(OCCCC)/C(C)=C\C(=C/CC)CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C20H35NO5/c1-5-7-9-26-15(4)14(3)10-16(8-6-2)11-21-12-18(23)20(25)19(24)17(21)13-22/h8,10,17-20,22-25H,4-7,9,11-13H2,1-3H3/b14-10-,16-8+/t17-,18+,19-,20-/m1/s1
InChIKeyDEMFNIVGUPNKAD-NATCLOQHSA-N
MW369.50 g/mol
LogP1.36
Rot. Bonds10

About (2R,3R,4R,5S)-1-[(2E,3Z)-5-butoxy-4-methyl-2-propylidenehexa-3,5-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[(2E,3Z)-5-butoxy-4-methyl-2-propylidenehexa-3,5-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 143334577) has the molecular formula C20H35NO5 and a molecular weight of 369.50 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[(2E,3Z)-5-butoxy-4-methyl-2-propylidenehexa-3,5-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[(2E,3Z)-5-butoxy-4-methyl-2-propylidenehexa-3,5-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID143334577
Molecular FormulaC20H35NO5
Molecular Weight369.50 g/mol
Exact Mass369.25
IUPAC Name(2R,3R,4R,5S)-1-[(2E,3Z)-5-butoxy-4-methyl-2-propylidenehexa-3,5-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESC=C(OCCCC)/C(C)=C\C(=C/CC)CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C20H35NO5/c1-5-7-9-26-15(4)14(3)10-16(8-6-2)11-21-12-18(23)20(25)19(24)17(21)13-22/h8,10,17-20,22-25H,4-7,9,11-13H2,1-3H3/b14-10-,16-8+/t17-,18+,19-,20-/m1/s1
InChIKeyDEMFNIVGUPNKAD-NATCLOQHSA-N
XLogP1.36
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienoxy]pentyl]piperidine-3,4,5-triol
CID 118719885
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienoxy]pentyl]piperidine-3,4,5-triol
CID 118719897
(2R,3R,4R,5S)-1-[(4-butoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 137483998
1-[(4Z)-4-ethenyl-6-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol
CID 157039667
(2R,3R,4R,5S)-1-[(4-hexoxycyclohexa-1,3-dien-1-yl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 163769362
(2S,3R,4R)-2-(hydroxymethyl)-1-[(4Z)-6-methoxy-3-methylidenehepta-4,6-dienyl]piperidine-3,4-diol
CID 164007925

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[(2E,3Z)-5-butoxy-4-methyl-2-propylidenehexa-3,5-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[(2E,3Z)-5-butoxy-4-methyl-2-propylidenehexa-3,5-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 143334577) is (2R,3R,4R,5S)-1-[(2E,3Z)-5-butoxy-4-methyl-2-propylidenehexa-3,5-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[(2E,3Z)-5-butoxy-4-methyl-2-propylidenehexa-3,5-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[(2E,3Z)-5-butoxy-4-methyl-2-propylidenehexa-3,5-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is C=C(OCCCC)/C(C)=C\C(=C/CC)CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of (2R,3R,4R,5S)-1-[(2E,3Z)-5-butoxy-4-methyl-2-propylidenehexa-3,5-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is DEMFNIVGUPNKAD-NATCLOQHSA-N. The full InChI is InChI=1S/C20H35NO5/c1-5-7-9-26-15(4)14(3)10-16(8-6-2)11-21-12-18(23)20(25)19(24)17(21)13-22/h8,10,17-20,22-25H,4-7,9,11-13H2,1-3H3/b14-10-,16-8+/t17-,18+,19-,20-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[(2E,3Z)-5-butoxy-4-methyl-2-propylidenehexa-3,5-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[(2E,3Z)-5-butoxy-4-methyl-2-propylidenehexa-3,5-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 369.50 g/mol, XLogP of 1.36, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[(2E,3Z)-5-butoxy-4-methyl-2-propylidenehexa-3,5-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 143334577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).