2-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H28O7 — CID 14484635

IUPAC2-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=CC(C)(O)CC/C=C(\C)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C16H28O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,6,11-15,17-21H,1,5,7-9H2,2-3H3/b10-6+
InChIKeyWEHZDNHJZBEGME-UXBLZVDNSA-N
MW332.39 g/mol
LogP-0.53
Rot. Bonds8

About 2-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 14484635) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is 2-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID14484635
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name2-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=CC(C)(O)CC/C=C(\C)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C16H28O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,6,11-15,17-21H,1,5,7-9H2,2-3H3/b10-6+
InChIKeyWEHZDNHJZBEGME-UXBLZVDNSA-N
XLogP-0.53
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 14484635) is 2-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C=CC(C)(O)CC/C=C(\C)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WEHZDNHJZBEGME-UXBLZVDNSA-N. The full InChI is InChI=1S/C16H28O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,6,11-15,17-21H,1,5,7-9H2,2-3H3/b10-6+.
What are the key properties of 2-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 332.39 g/mol, XLogP of -0.53, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 14484635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).