(3S,4R)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol

C14H22O3 — CID 162815875

IUPAC(3S,4R)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol
SMILESCCC/C=C/C=C/C=C/C1OCC[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H22O3/c1-2-3-4-5-6-7-8-9-13-14(16)12(15)10-11-17-13/h4-9,12-16H,2-3,10-11H2,1H3/b5-4+,7-6+,9-8+/t12-,13?,14+/m1/s1
InChIKeyAVLDYOYSUDIRTQ-PHQDCKNOSA-N
MW238.33 g/mol
LogP1.97
Rot. Bonds5

About (3S,4R)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol

(3S,4R)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol (PubChem CID 162815875) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (3S,4R)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol
PubChem CID162815875
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(3S,4R)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol
SMILESCCC/C=C/C=C/C=C/C1OCC[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H22O3/c1-2-3-4-5-6-7-8-9-13-14(16)12(15)10-11-17-13/h4-9,12-16H,2-3,10-11H2,1H3/b5-4+,7-6+,9-8+/t12-,13?,14+/m1/s1
InChIKeyAVLDYOYSUDIRTQ-PHQDCKNOSA-N
XLogP1.97
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4R)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol with MolForge

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Related Compounds

2H-Pyran-3-ol, tetrahydro-2-(1-nonene-3,5,7-triynyl)-, (E)-
CID 6445069
Restrictinol
CID 10107729
Ichthyothereol
CID 6451387
(2S,3R,4S,5S)-4-methoxy-5-methyl-2-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxan-3-ol
CID 88485921
Desmethylrestrictinol
CID 163007352
(1S,2R,3R,6S)-6-[(1S,4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxycyclohex-4-ene-1,2,3-triol
CID 9970553
(1R,2R,3R,4S)-3-[(1S,4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxycyclohex-5-ene-1,2,4-triol
CID 10446016
(2R,3S)-2-[(E)-3-hydroxyprop-1-enyl]oxan-3-ol
CID 44397596
(2R,3R,4R,5R,6S,E)-2-(hydroxymethyl)-6-(prop-1-enyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 44586823
(2S,3R)-2-[(E)-hept-1-en-3,5-diynyl]oxan-3-ol
CID 5281151
Trienylfuranol A
CID 132571658
Penicillar D
CID 139588226

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol?
The IUPAC name of (3S,4R)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol (CID 162815875) is (3S,4R)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol.
What is the SMILES notation for (3S,4R)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol?
The canonical SMILES for (3S,4R)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol is CCC/C=C/C=C/C=C/C1OCC[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol?
The InChIKey is AVLDYOYSUDIRTQ-PHQDCKNOSA-N. The full InChI is InChI=1S/C14H22O3/c1-2-3-4-5-6-7-8-9-13-14(16)12(15)10-11-17-13/h4-9,12-16H,2-3,10-11H2,1H3/b5-4+,7-6+,9-8+/t12-,13?,14+/m1/s1.
What are the key properties of (3S,4R)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol?
(3S,4R)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol has a molecular weight of 238.33 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol is sourced from PubChem (CID 162815875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).