(2S,3R,5R,6R)-6-[(2R,5E)-7-ethoxyocta-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol

C17H30O4 — CID 155326749

IUPAC(2S,3R,5R,6R)-6-[(2R,5E)-7-ethoxyocta-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol
SMILESC=C(/C=C/CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1C)OCC
InChIInChI=1S/C17H30O4/c1-6-19-13(3)9-7-8-10-14(4)20-17-12(2)11-16(18)15(5)21-17/h7,9,12,14-18H,3,6,8,10-11H2,1-2,4-5H3/b9-7+/t12-,14-,15+,16-,17-/m1/s1
InChIKeyNNSILJLQVKGLAW-DZBISESMSA-N
MW298.42 g/mol
LogP3.41
Rot. Bonds8

About (2S,3R,5R,6R)-6-[(2R,5E)-7-ethoxyocta-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol

(2S,3R,5R,6R)-6-[(2R,5E)-7-ethoxyocta-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol (PubChem CID 155326749) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (2S,3R,5R,6R)-6-[(2R,5E)-7-ethoxyocta-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol.

Molecular Properties

Compound Name(2S,3R,5R,6R)-6-[(2R,5E)-7-ethoxyocta-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol
PubChem CID155326749
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(2S,3R,5R,6R)-6-[(2R,5E)-7-ethoxyocta-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol
SMILESC=C(/C=C/CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1C)OCC
InChIInChI=1S/C17H30O4/c1-6-19-13(3)9-7-8-10-14(4)20-17-12(2)11-16(18)15(5)21-17/h7,9,12,14-18H,3,6,8,10-11H2,1-2,4-5H3/b9-7+/t12-,14-,15+,16-,17-/m1/s1
InChIKeyNNSILJLQVKGLAW-DZBISESMSA-N
XLogP3.41
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,6R)-6-[(2R,5E)-7-ethoxyocta-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol?
The IUPAC name of (2S,3R,5R,6R)-6-[(2R,5E)-7-ethoxyocta-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol (CID 155326749) is (2S,3R,5R,6R)-6-[(2R,5E)-7-ethoxyocta-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol.
What is the SMILES notation for (2S,3R,5R,6R)-6-[(2R,5E)-7-ethoxyocta-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol?
The canonical SMILES for (2S,3R,5R,6R)-6-[(2R,5E)-7-ethoxyocta-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol is C=C(/C=C/CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1C)OCC.
What is the InChIKey of (2S,3R,5R,6R)-6-[(2R,5E)-7-ethoxyocta-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol?
The InChIKey is NNSILJLQVKGLAW-DZBISESMSA-N. The full InChI is InChI=1S/C17H30O4/c1-6-19-13(3)9-7-8-10-14(4)20-17-12(2)11-16(18)15(5)21-17/h7,9,12,14-18H,3,6,8,10-11H2,1-2,4-5H3/b9-7+/t12-,14-,15+,16-,17-/m1/s1.
What are the key properties of (2S,3R,5R,6R)-6-[(2R,5E)-7-ethoxyocta-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol?
(2S,3R,5R,6R)-6-[(2R,5E)-7-ethoxyocta-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol has a molecular weight of 298.42 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,6R)-6-[(2R,5E)-7-ethoxyocta-5,7-dien-2-yl]oxy-2,5-dimethyloxan-3-ol is sourced from PubChem (CID 155326749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).