(4,5-dihydroxy-2,6-dimethyloxan-3-yl) (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

C17H28O6 — CID 58668137

IUPAC(4,5-dihydroxy-2,6-dimethyloxan-3-yl) (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
SMILESC=CC(C)(O)CC/C=C(\C)C(=O)OC1C(C)OC(C)C(O)C1O
InChIInChI=1S/C17H28O6/c1-6-17(5,21)9-7-8-10(2)16(20)23-15-12(4)22-11(3)13(18)14(15)19/h6,8,11-15,18-19,21H,1,7,9H2,2-5H3/b10-8+
InChIKeyMEZQSBIHWLDJQI-CSKARUKUSA-N
MW328.41 g/mol
LogP1.09
Rot. Bonds6

About (4,5-dihydroxy-2,6-dimethyloxan-3-yl) (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

(4,5-dihydroxy-2,6-dimethyloxan-3-yl) (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate (PubChem CID 58668137) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is (4,5-dihydroxy-2,6-dimethyloxan-3-yl) (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate.

Molecular Properties

Compound Name(4,5-dihydroxy-2,6-dimethyloxan-3-yl) (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
PubChem CID58668137
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name(4,5-dihydroxy-2,6-dimethyloxan-3-yl) (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
SMILESC=CC(C)(O)CC/C=C(\C)C(=O)OC1C(C)OC(C)C(O)C1O
InChIInChI=1S/C17H28O6/c1-6-17(5,21)9-7-8-10(2)16(20)23-15-12(4)22-11(3)13(18)14(15)19/h6,8,11-15,18-19,21H,1,7,9H2,2-5H3/b10-8+
InChIKeyMEZQSBIHWLDJQI-CSKARUKUSA-N
XLogP1.09
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (4,5-dihydroxy-2,6-dimethyloxan-3-yl) (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?
The IUPAC name of (4,5-dihydroxy-2,6-dimethyloxan-3-yl) (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate (CID 58668137) is (4,5-dihydroxy-2,6-dimethyloxan-3-yl) (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate.
What is the SMILES notation for (4,5-dihydroxy-2,6-dimethyloxan-3-yl) (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?
The canonical SMILES for (4,5-dihydroxy-2,6-dimethyloxan-3-yl) (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate is C=CC(C)(O)CC/C=C(\C)C(=O)OC1C(C)OC(C)C(O)C1O.
What is the InChIKey of (4,5-dihydroxy-2,6-dimethyloxan-3-yl) (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?
The InChIKey is MEZQSBIHWLDJQI-CSKARUKUSA-N. The full InChI is InChI=1S/C17H28O6/c1-6-17(5,21)9-7-8-10(2)16(20)23-15-12(4)22-11(3)13(18)14(15)19/h6,8,11-15,18-19,21H,1,7,9H2,2-5H3/b10-8+.
What are the key properties of (4,5-dihydroxy-2,6-dimethyloxan-3-yl) (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?
(4,5-dihydroxy-2,6-dimethyloxan-3-yl) (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate has a molecular weight of 328.41 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dihydroxy-2,6-dimethyloxan-3-yl) (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate is sourced from PubChem (CID 58668137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).