(2E,4E,6E,9S,10R)-4,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,4,6-trienedioic acid

C20H30O10 — CID 162666942

IUPAC(2E,4E,6E,9S,10R)-4,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,4,6-trienedioic acid
SMILESCC(/C=C/C(=O)O)=C\C=C\C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CC(=O)O
InChIInChI=1S/C20H30O10/c1-11(7-8-15(22)23)5-3-4-6-13(12(2)9-16(24)25)29-20-19(28)18(27)17(26)14(10-21)30-20/h3-5,7-8,12-14,17-21,26-28H,6,9-10H2,1-2H3,(H,22,23)(H,24,25)/b4-3+,8-7+,11-5+/t12-,13+,14-,17-,18+,19-,20-/m1/s1
InChIKeyZTPPKAUYDONSLR-AYWFJNOKSA-N
MW430.45 g/mol
LogP-0.18
Rot. Bonds11

About (2E,4E,6E,9S,10R)-4,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,4,6-trienedioic acid

(2E,4E,6E,9S,10R)-4,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,4,6-trienedioic acid (PubChem CID 162666942) has the molecular formula C20H30O10 and a molecular weight of 430.45 g/mol. Its IUPAC name is (2E,4E,6E,9S,10R)-4,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,4,6-trienedioic acid.

Molecular Properties

Compound Name(2E,4E,6E,9S,10R)-4,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,4,6-trienedioic acid
PubChem CID162666942
Molecular FormulaC20H30O10
Molecular Weight430.45 g/mol
Exact Mass430.18
IUPAC Name(2E,4E,6E,9S,10R)-4,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,4,6-trienedioic acid
SMILESCC(/C=C/C(=O)O)=C\C=C\C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CC(=O)O
InChIInChI=1S/C20H30O10/c1-11(7-8-15(22)23)5-3-4-6-13(12(2)9-16(24)25)29-20-19(28)18(27)17(26)14(10-21)30-20/h3-5,7-8,12-14,17-21,26-28H,6,9-10H2,1-2H3,(H,22,23)(H,24,25)/b4-3+,8-7+,11-5+/t12-,13+,14-,17-,18+,19-,20-/m1/s1
InChIKeyZTPPKAUYDONSLR-AYWFJNOKSA-N
XLogP-0.18
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 5-0.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2E,4E,6E,9S,10R)-4,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,4,6-trienedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,9S,10R)-4,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,4,6-trienedioic acid?
The IUPAC name of (2E,4E,6E,9S,10R)-4,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,4,6-trienedioic acid (CID 162666942) is (2E,4E,6E,9S,10R)-4,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,4,6-trienedioic acid.
What is the SMILES notation for (2E,4E,6E,9S,10R)-4,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,4,6-trienedioic acid?
The canonical SMILES for (2E,4E,6E,9S,10R)-4,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,4,6-trienedioic acid is CC(/C=C/C(=O)O)=C\C=C\C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CC(=O)O.
What is the InChIKey of (2E,4E,6E,9S,10R)-4,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,4,6-trienedioic acid?
The InChIKey is ZTPPKAUYDONSLR-AYWFJNOKSA-N. The full InChI is InChI=1S/C20H30O10/c1-11(7-8-15(22)23)5-3-4-6-13(12(2)9-16(24)25)29-20-19(28)18(27)17(26)14(10-21)30-20/h3-5,7-8,12-14,17-21,26-28H,6,9-10H2,1-2H3,(H,22,23)(H,24,25)/b4-3+,8-7+,11-5+/t12-,13+,14-,17-,18+,19-,20-/m1/s1.
What are the key properties of (2E,4E,6E,9S,10R)-4,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,4,6-trienedioic acid?
(2E,4E,6E,9S,10R)-4,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,4,6-trienedioic acid has a molecular weight of 430.45 g/mol, XLogP of -0.18, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,9S,10R)-4,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,4,6-trienedioic acid is sourced from PubChem (CID 162666942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).