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

C14H22O3 — CID 139589702

IUPAC(2S,3R,4S)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol
SMILESCCC/C=C/C=C/C=C/[C@@H]1OCC[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+/m0/s1
InChIKeyAVLDYOYSUDIRTQ-QPZRZZSYSA-N
MW238.33 g/mol
LogP1.97
Rot. Bonds5

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

(2S,3R,4S)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol (PubChem CID 139589702) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (2S,3R,4S)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol
PubChem CID139589702
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(2S,3R,4S)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol
SMILESCCC/C=C/C=C/C=C/[C@@H]1OCC[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+/m0/s1
InChIKeyAVLDYOYSUDIRTQ-QPZRZZSYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol (CID 139589702) is (2S,3R,4S)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol is CCC/C=C/C=C/C=C/[C@@H]1OCC[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol?
The InChIKey is AVLDYOYSUDIRTQ-QPZRZZSYSA-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+/m0/s1.
What are the key properties of (2S,3R,4S)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol?
(2S,3R,4S)-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 (2S,3R,4S)-2-[(1E,3E,5E)-nona-1,3,5-trienyl]oxane-3,4-diol is sourced from PubChem (CID 139589702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).