(2S,3R,4S,5R)-2-[(2E)-octa-2,7-dienoxy]oxane-3,4,5-triol

C13H22O5 — CID 101401695

IUPAC(2S,3R,4S,5R)-2-[(2E)-octa-2,7-dienoxy]oxane-3,4,5-triol
SMILESC=CCCC/C=C/CO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H22O5/c1-2-3-4-5-6-7-8-17-13-12(16)11(15)10(14)9-18-13/h2,6-7,10-16H,1,3-5,8-9H2/b7-6+/t10-,11+,12-,13+/m1/s1
InChIKeyDITYCLLIXJZBKD-PCLQYLFHSA-N
MW258.31 g/mol
LogP0.35
Rot. Bonds7

About (2S,3R,4S,5R)-2-[(2E)-octa-2,7-dienoxy]oxane-3,4,5-triol

(2S,3R,4S,5R)-2-[(2E)-octa-2,7-dienoxy]oxane-3,4,5-triol (PubChem CID 101401695) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[(2E)-octa-2,7-dienoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[(2E)-octa-2,7-dienoxy]oxane-3,4,5-triol
PubChem CID101401695
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(2S,3R,4S,5R)-2-[(2E)-octa-2,7-dienoxy]oxane-3,4,5-triol
SMILESC=CCCC/C=C/CO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H22O5/c1-2-3-4-5-6-7-8-17-13-12(16)11(15)10(14)9-18-13/h2,6-7,10-16H,1,3-5,8-9H2/b7-6+/t10-,11+,12-,13+/m1/s1
InChIKeyDITYCLLIXJZBKD-PCLQYLFHSA-N
XLogP0.35
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[(2E)-octa-2,7-dienoxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-[(2E)-octa-2,7-dienoxy]oxane-3,4,5-triol (CID 101401695) is (2S,3R,4S,5R)-2-[(2E)-octa-2,7-dienoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[(2E)-octa-2,7-dienoxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-[(2E)-octa-2,7-dienoxy]oxane-3,4,5-triol is C=CCCC/C=C/CO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-[(2E)-octa-2,7-dienoxy]oxane-3,4,5-triol?
The InChIKey is DITYCLLIXJZBKD-PCLQYLFHSA-N. The full InChI is InChI=1S/C13H22O5/c1-2-3-4-5-6-7-8-17-13-12(16)11(15)10(14)9-18-13/h2,6-7,10-16H,1,3-5,8-9H2/b7-6+/t10-,11+,12-,13+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[(2E)-octa-2,7-dienoxy]oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[(2E)-octa-2,7-dienoxy]oxane-3,4,5-triol has a molecular weight of 258.31 g/mol, XLogP of 0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[(2E)-octa-2,7-dienoxy]oxane-3,4,5-triol is sourced from PubChem (CID 101401695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).