[(2E)-3,7,11-trimethyl-6-oxo-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-4-yl] acetate

C23H40O9 — CID 53387186

IUPAC[(2E)-3,7,11-trimethyl-6-oxo-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-4-yl] acetate
SMILESCC(=O)OC(CC(=O)C(C)CCC=C(C)C)/C(C)=C/CO[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO
InChIInChI=1S/C23H40O9/c1-14(2)7-6-8-15(3)18(27)11-21(32-17(5)26)16(4)9-10-31-23(20(29)13-25)22(30)19(28)12-24/h7,9,15,19-25,28-30H,6,8,10-13H2,1-5H3/b16-9+/t15?,19-,20-,21?,22-,23-/m1/s1
InChIKeySNXUZSSJIJDDDP-CQOVOOQLSA-N
MW460.56 g/mol
LogP0.66
Rot. Bonds16

About [(2E)-3,7,11-trimethyl-6-oxo-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-4-yl] acetate

[(2E)-3,7,11-trimethyl-6-oxo-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-4-yl] acetate (PubChem CID 53387186) has the molecular formula C23H40O9 and a molecular weight of 460.56 g/mol. Its IUPAC name is [(2E)-3,7,11-trimethyl-6-oxo-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-4-yl] acetate.

Molecular Properties

Compound Name[(2E)-3,7,11-trimethyl-6-oxo-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-4-yl] acetate
PubChem CID53387186
Molecular FormulaC23H40O9
Molecular Weight460.56 g/mol
Exact Mass460.27
IUPAC Name[(2E)-3,7,11-trimethyl-6-oxo-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-4-yl] acetate
SMILESCC(=O)OC(CC(=O)C(C)CCC=C(C)C)/C(C)=C/CO[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO
InChIInChI=1S/C23H40O9/c1-14(2)7-6-8-15(3)18(27)11-21(32-17(5)26)16(4)9-10-31-23(20(29)13-25)22(30)19(28)12-24/h7,9,15,19-25,28-30H,6,8,10-13H2,1-5H3/b16-9+/t15?,19-,20-,21?,22-,23-/m1/s1
InChIKeySNXUZSSJIJDDDP-CQOVOOQLSA-N
XLogP0.66
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 50.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2E)-3,7,11-trimethyl-6-oxo-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7,11-trimethyl-6-oxo-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-4-yl] acetate?
The IUPAC name of [(2E)-3,7,11-trimethyl-6-oxo-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-4-yl] acetate (CID 53387186) is [(2E)-3,7,11-trimethyl-6-oxo-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-4-yl] acetate.
What is the SMILES notation for [(2E)-3,7,11-trimethyl-6-oxo-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-4-yl] acetate?
The canonical SMILES for [(2E)-3,7,11-trimethyl-6-oxo-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-4-yl] acetate is CC(=O)OC(CC(=O)C(C)CCC=C(C)C)/C(C)=C/CO[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO.
What is the InChIKey of [(2E)-3,7,11-trimethyl-6-oxo-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-4-yl] acetate?
The InChIKey is SNXUZSSJIJDDDP-CQOVOOQLSA-N. The full InChI is InChI=1S/C23H40O9/c1-14(2)7-6-8-15(3)18(27)11-21(32-17(5)26)16(4)9-10-31-23(20(29)13-25)22(30)19(28)12-24/h7,9,15,19-25,28-30H,6,8,10-13H2,1-5H3/b16-9+/t15?,19-,20-,21?,22-,23-/m1/s1.
What are the key properties of [(2E)-3,7,11-trimethyl-6-oxo-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-4-yl] acetate?
[(2E)-3,7,11-trimethyl-6-oxo-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-4-yl] acetate has a molecular weight of 460.56 g/mol, XLogP of 0.66, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7,11-trimethyl-6-oxo-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-4-yl] acetate is sourced from PubChem (CID 53387186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).