(2E)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid

C16H26O8 — CID 44566294

IUPAC(2E)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid
SMILESC=CC(C)(CC/C=C(\CO)C(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H26O8/c1-4-16(3,7-5-6-10(8-17)14(21)22)24-15-13(20)12(19)11(18)9(2)23-15/h4,6,9,11-13,15,17-20H,1,5,7-8H2,2-3H3,(H,21,22)/b10-6+/t9-,11-,12+,13-,15+,16?/m1/s1
InChIKeyBIUQGDGSXUQICF-PYNHYVSYSA-N
MW346.38 g/mol
LogP-0.44
Rot. Bonds8

About (2E)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid

(2E)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid (PubChem CID 44566294) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is (2E)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid.

Molecular Properties

Compound Name(2E)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid
PubChem CID44566294
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name(2E)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid
SMILESC=CC(C)(CC/C=C(\CO)C(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H26O8/c1-4-16(3,7-5-6-10(8-17)14(21)22)24-15-13(20)12(19)11(18)9(2)23-15/h4,6,9,11-13,15,17-20H,1,5,7-8H2,2-3H3,(H,21,22)/b10-6+/t9-,11-,12+,13-,15+,16?/m1/s1
InChIKeyBIUQGDGSXUQICF-PYNHYVSYSA-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'}

Analyze (2E)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid?
The IUPAC name of (2E)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid (CID 44566294) is (2E)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid.
What is the SMILES notation for (2E)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid?
The canonical SMILES for (2E)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid is C=CC(C)(CC/C=C(\CO)C(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2E)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid?
The InChIKey is BIUQGDGSXUQICF-PYNHYVSYSA-N. The full InChI is InChI=1S/C16H26O8/c1-4-16(3,7-5-6-10(8-17)14(21)22)24-15-13(20)12(19)11(18)9(2)23-15/h4,6,9,11-13,15,17-20H,1,5,7-8H2,2-3H3,(H,21,22)/b10-6+/t9-,11-,12+,13-,15+,16?/m1/s1.
What are the key properties of (2E)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid?
(2E)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-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 (2E)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid is sourced from PubChem (CID 44566294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).