3,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoic acid

C16H26O8 — CID 162876125

IUPAC3,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoic acid
SMILESCC(=CC(=O)O)CCC=C(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H26O8/c1-9(6-12(18)19)4-3-5-10(2)8-23-16-15(22)14(21)13(20)11(7-17)24-16/h5-6,11,13-17,20-22H,3-4,7-8H2,1-2H3,(H,18,19)/t11-,13-,14+,15-,16-/m1/s1
InChIKeyVNPZQBORDBFYGV-YMILTQATSA-N
MW346.38 g/mol
LogP-0.44
Rot. Bonds8

About 3,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoic acid

3,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoic acid (PubChem CID 162876125) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is 3,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoic acid.

Molecular Properties

Compound Name3,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoic acid
PubChem CID162876125
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name3,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoic acid
SMILESCC(=CC(=O)O)CCC=C(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H26O8/c1-9(6-12(18)19)4-3-5-10(2)8-23-16-15(22)14(21)13(20)11(7-17)24-16/h5-6,11,13-17,20-22H,3-4,7-8H2,1-2H3,(H,18,19)/t11-,13-,14+,15-,16-/m1/s1
InChIKeyVNPZQBORDBFYGV-YMILTQATSA-N
XLogP-0.44
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 3,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoic acid?
The IUPAC name of 3,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoic acid (CID 162876125) is 3,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoic acid.
What is the SMILES notation for 3,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoic acid?
The canonical SMILES for 3,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoic acid is CC(=CC(=O)O)CCC=C(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoic acid?
The InChIKey is VNPZQBORDBFYGV-YMILTQATSA-N. The full InChI is InChI=1S/C16H26O8/c1-9(6-12(18)19)4-3-5-10(2)8-23-16-15(22)14(21)13(20)11(7-17)24-16/h5-6,11,13-17,20-22H,3-4,7-8H2,1-2H3,(H,18,19)/t11-,13-,14+,15-,16-/m1/s1.
What are the key properties of 3,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoic acid?
3,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoic acid has a molecular weight of 346.38 g/mol, XLogP of -0.44, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoic acid is sourced from PubChem (CID 162876125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).