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

C15H25NO3 — CID 157039699

IUPAC(3S,6R)-1-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-(hydroxymethyl)piperidine-3,4-diol
SMILESC=C/C=C(\C=C)CCCN1C[C@H](O)C(O)C[C@@H]1CO
InChIInChI=1S/C15H25NO3/c1-3-6-12(4-2)7-5-8-16-10-15(19)14(18)9-13(16)11-17/h3-4,6,13-15,17-19H,1-2,5,7-11H2/b12-6+/t13-,14?,15+/m1/s1
InChIKeyWNLJWJNXJDSXEE-ZZZNCJATSA-N
MW267.37 g/mol
LogP0.85
Rot. Bonds7

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

(3S,6R)-1-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-(hydroxymethyl)piperidine-3,4-diol (PubChem CID 157039699) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is (3S,6R)-1-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-(hydroxymethyl)piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,6R)-1-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-(hydroxymethyl)piperidine-3,4-diol
PubChem CID157039699
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name(3S,6R)-1-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-(hydroxymethyl)piperidine-3,4-diol
SMILESC=C/C=C(\C=C)CCCN1C[C@H](O)C(O)C[C@@H]1CO
InChIInChI=1S/C15H25NO3/c1-3-6-12(4-2)7-5-8-16-10-15(19)14(18)9-13(16)11-17/h3-4,6,13-15,17-19H,1-2,5,7-11H2/b12-6+/t13-,14?,15+/m1/s1
InChIKeyWNLJWJNXJDSXEE-ZZZNCJATSA-N
XLogP0.85
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
(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
1-But-3-enyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 67340384
(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-(cyclohexen-1-ylmethyl)-6-(hydroxymethyl)piperidine-2,3,4,5-tetrol
CID 140331092
(3R,4S,5R,6R)-1-[(2E,4E)-hepta-2,4-dienyl]-6-(hydroxymethyl)piperidine-2,3,4,5-tetrol
CID 140357750
(3S,6R)-1-[(Z,3Z)-3-ethylidenehept-4-enyl]-6-(hydroxymethyl)piperidine-3,4-diol
CID 157039471
1-(2-Cyclohexa-1,5-dien-1-ylethyl)-2-(hydroxymethyl)piperidin-4-ol
CID 157039507
1-[(Z,5Z)-5-ethylidenenon-6-enyl]-2-(hydroxymethyl)piperidin-4-ol
CID 157039517

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-(hydroxymethyl)piperidine-3,4-diol?
The IUPAC name of (3S,6R)-1-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-(hydroxymethyl)piperidine-3,4-diol (CID 157039699) is (3S,6R)-1-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-(hydroxymethyl)piperidine-3,4-diol.
What is the SMILES notation for (3S,6R)-1-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-(hydroxymethyl)piperidine-3,4-diol?
The canonical SMILES for (3S,6R)-1-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-(hydroxymethyl)piperidine-3,4-diol is C=C/C=C(\C=C)CCCN1C[C@H](O)C(O)C[C@@H]1CO.
What is the InChIKey of (3S,6R)-1-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-(hydroxymethyl)piperidine-3,4-diol?
The InChIKey is WNLJWJNXJDSXEE-ZZZNCJATSA-N. The full InChI is InChI=1S/C15H25NO3/c1-3-6-12(4-2)7-5-8-16-10-15(19)14(18)9-13(16)11-17/h3-4,6,13-15,17-19H,1-2,5,7-11H2/b12-6+/t13-,14?,15+/m1/s1.
What are the key properties of (3S,6R)-1-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-(hydroxymethyl)piperidine-3,4-diol?
(3S,6R)-1-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-(hydroxymethyl)piperidine-3,4-diol has a molecular weight of 267.37 g/mol, XLogP of 0.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-[(4Z)-4-ethenylhepta-4,6-dienyl]-6-(hydroxymethyl)piperidine-3,4-diol is sourced from PubChem (CID 157039699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).