(3S,6R)-1-[(Z,3Z)-3-ethylidenehept-4-enyl]-6-(hydroxymethyl)piperidine-3,4-diol

C15H27NO3 — CID 157039471

IUPAC(3S,6R)-1-[(Z,3Z)-3-ethylidenehept-4-enyl]-6-(hydroxymethyl)piperidine-3,4-diol
SMILESC/C=C(\C=C/CC)CCN1C[C@H](O)C(O)C[C@@H]1CO
InChIInChI=1S/C15H27NO3/c1-3-5-6-12(4-2)7-8-16-10-15(19)14(18)9-13(16)11-17/h4-6,13-15,17-19H,3,7-11H2,1-2H3/b6-5-,12-4+/t13-,14?,15+/m1/s1
InChIKeyJEPGPIJYUUSKNV-ORZUABSJSA-N
MW269.38 g/mol
LogP1.08
Rot. Bonds6

About (3S,6R)-1-[(Z,3Z)-3-ethylidenehept-4-enyl]-6-(hydroxymethyl)piperidine-3,4-diol

(3S,6R)-1-[(Z,3Z)-3-ethylidenehept-4-enyl]-6-(hydroxymethyl)piperidine-3,4-diol (PubChem CID 157039471) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is (3S,6R)-1-[(Z,3Z)-3-ethylidenehept-4-enyl]-6-(hydroxymethyl)piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,6R)-1-[(Z,3Z)-3-ethylidenehept-4-enyl]-6-(hydroxymethyl)piperidine-3,4-diol
PubChem CID157039471
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name(3S,6R)-1-[(Z,3Z)-3-ethylidenehept-4-enyl]-6-(hydroxymethyl)piperidine-3,4-diol
SMILESC/C=C(\C=C/CC)CCN1C[C@H](O)C(O)C[C@@H]1CO
InChIInChI=1S/C15H27NO3/c1-3-5-6-12(4-2)7-8-16-10-15(19)14(18)9-13(16)11-17/h4-6,13-15,17-19H,3,7-11H2,1-2H3/b6-5-,12-4+/t13-,14?,15+/m1/s1
InChIKeyJEPGPIJYUUSKNV-ORZUABSJSA-N
XLogP1.08
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,6R)-1-[(Z,3Z)-3-ethylidenehept-4-enyl]-6-(hydroxymethyl)piperidine-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(Z)-non-6-enyl]piperidine-3,4,5-triol
CID 60170434
(3S,6R)-1-[2-(2,6-difluorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol
CID 157039396
(3S,6R)-1-[2-(2-fluorocyclohexa-1,5-dien-1-yl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol
CID 157039953
(E,E)-1,5-Dideoxy-1,5-(hexa-2,4-dien-1-ylimino)-D-glucitol
CID 71300562
1-Hexa-2,4-dienyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 91980326
(3R,4R,5S)-1-[(2E,4E)-hexa-2,4-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 139598074
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[1-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperidine-3,4,5-triol
CID 162620780
(2R,3R,4R,5S)-1-[4-(cyclohexen-1-yl)butyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 57574463
(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]piperidine-3,4,5-triol
CID 135302845
(3R,4S,5R,6R)-1-[(2E,4E)-hepta-2,4-dienyl]-6-(hydroxymethyl)piperidine-2,3,4,5-tetrol
CID 140357750
(3R,4S,5R,6R)-6-(hydroxymethyl)-1-[(E)-pent-2-enyl]piperidine-2,3,4,5-tetrol
CID 140357770
1-(2-Cyclohexa-1,5-dien-1-ylethyl)-2-(hydroxymethyl)piperidin-4-ol
CID 157039507

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-[(Z,3Z)-3-ethylidenehept-4-enyl]-6-(hydroxymethyl)piperidine-3,4-diol?
The IUPAC name of (3S,6R)-1-[(Z,3Z)-3-ethylidenehept-4-enyl]-6-(hydroxymethyl)piperidine-3,4-diol (CID 157039471) is (3S,6R)-1-[(Z,3Z)-3-ethylidenehept-4-enyl]-6-(hydroxymethyl)piperidine-3,4-diol.
What is the SMILES notation for (3S,6R)-1-[(Z,3Z)-3-ethylidenehept-4-enyl]-6-(hydroxymethyl)piperidine-3,4-diol?
The canonical SMILES for (3S,6R)-1-[(Z,3Z)-3-ethylidenehept-4-enyl]-6-(hydroxymethyl)piperidine-3,4-diol is C/C=C(\C=C/CC)CCN1C[C@H](O)C(O)C[C@@H]1CO.
What is the InChIKey of (3S,6R)-1-[(Z,3Z)-3-ethylidenehept-4-enyl]-6-(hydroxymethyl)piperidine-3,4-diol?
The InChIKey is JEPGPIJYUUSKNV-ORZUABSJSA-N. The full InChI is InChI=1S/C15H27NO3/c1-3-5-6-12(4-2)7-8-16-10-15(19)14(18)9-13(16)11-17/h4-6,13-15,17-19H,3,7-11H2,1-2H3/b6-5-,12-4+/t13-,14?,15+/m1/s1.
What are the key properties of (3S,6R)-1-[(Z,3Z)-3-ethylidenehept-4-enyl]-6-(hydroxymethyl)piperidine-3,4-diol?
(3S,6R)-1-[(Z,3Z)-3-ethylidenehept-4-enyl]-6-(hydroxymethyl)piperidine-3,4-diol has a molecular weight of 269.38 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-[(Z,3Z)-3-ethylidenehept-4-enyl]-6-(hydroxymethyl)piperidine-3,4-diol is sourced from PubChem (CID 157039471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).