[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

C16H26O8 — CID 131751869

IUPAC[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
SMILESC=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C16H26O8/c1-4-16(3,22)7-5-6-9(2)14(21)24-15-13(20)12(19)11(18)10(8-17)23-15/h4,6,10-13,15,17-20,22H,1,5,7-8H2,2-3H3/b9-6-
InChIKeyIVWJMPAYYVHQPT-TWGQIWQCSA-N
MW346.38 g/mol
LogP-1.01
Rot. Bonds7

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoate (PubChem CID 131751869) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
PubChem CID131751869
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
SMILESC=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C16H26O8/c1-4-16(3,22)7-5-6-9(2)14(21)24-15-13(20)12(19)11(18)10(8-17)23-15/h4,6,10-13,15,17-20,22H,1,5,7-8H2,2-3H3/b9-6-
InChIKeyIVWJMPAYYVHQPT-TWGQIWQCSA-N
XLogP-1.01
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?
The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoate (CID 131751869) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?
The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoate is C=CC(C)(O)CC/C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?
The InChIKey is IVWJMPAYYVHQPT-TWGQIWQCSA-N. The full InChI is InChI=1S/C16H26O8/c1-4-16(3,22)7-5-6-9(2)14(21)24-15-13(20)12(19)11(18)10(8-17)23-15/h4,6,10-13,15,17-20,22H,1,5,7-8H2,2-3H3/b9-6-.
What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoate has a molecular weight of 346.38 g/mol, XLogP of -1.01, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoate is sourced from PubChem (CID 131751869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).