[(2Z,5R,6E,9R,10E)-5,9-diacetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate

C23H32O9 — CID 162877691

IUPAC[(2Z,5R,6E,9R,10E)-5,9-diacetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate
SMILESCC(=O)OC/C=C(\COC(C)=O)C[C@H](/C=C(\C)C[C@H](/C=C(\C)C=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C23H32O9/c1-15(9-22(31-19(5)27)11-16(2)13-24)10-23(32-20(6)28)12-21(14-30-18(4)26)7-8-29-17(3)25/h7,10-11,13,22-23H,8-9,12,14H2,1-6H3/b15-10+,16-11+,21-7-/t22-,23+/m1/s1
InChIKeyCPTQKVROSNDWKU-BJAQUTAWSA-N
MW452.50 g/mol
LogP2.77
Rot. Bonds13

About [(2Z,5R,6E,9R,10E)-5,9-diacetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate

[(2Z,5R,6E,9R,10E)-5,9-diacetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate (PubChem CID 162877691) has the molecular formula C23H32O9 and a molecular weight of 452.50 g/mol. Its IUPAC name is [(2Z,5R,6E,9R,10E)-5,9-diacetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate.

Molecular Properties

Compound Name[(2Z,5R,6E,9R,10E)-5,9-diacetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate
PubChem CID162877691
Molecular FormulaC23H32O9
Molecular Weight452.50 g/mol
Exact Mass452.20
IUPAC Name[(2Z,5R,6E,9R,10E)-5,9-diacetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate
SMILESCC(=O)OC/C=C(\COC(C)=O)C[C@H](/C=C(\C)C[C@H](/C=C(\C)C=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C23H32O9/c1-15(9-22(31-19(5)27)11-16(2)13-24)10-23(32-20(6)28)12-21(14-30-18(4)26)7-8-29-17(3)25/h7,10-11,13,22-23H,8-9,12,14H2,1-6H3/b15-10+,16-11+,21-7-/t22-,23+/m1/s1
InChIKeyCPTQKVROSNDWKU-BJAQUTAWSA-N
XLogP2.77
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2Z,5R,6E,9R,10E)-5,9-diacetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate with MolForge

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Related Compounds

[(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] acetate
CID 71665738
Chabrolobenzoquinone F
CID 5326353
Taxifolial A
CID 21773730
(2R)-4-methyl-2-[(E)-2-methyl-5-(5-oxo-2H-furan-3-yl)pent-2-enyl]-2H-furan-5-one
CID 14335215
[(2Z,5E,9E)-6,10,14-trimethyl-2-(2-oxoethylidene)pentadeca-5,9,13-trienyl] acetate
CID 21778095
[6,10,14-Trimethyl-2-(2-oxoethylidene)pentadeca-5,9,13-trienyl] acetate
CID 73837895
[(2Z,5E,7R)-7-hydroxy-6,10-dimethyl-2-[(E)-4-methyl-6-oxohex-4-enylidene]undeca-5,9-dienyl] acetate
CID 102522532
[(1E,3Z,4S,6E,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate
CID 162957694
[(1E,3Z,4R,6E,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate
CID 162957695
[(2Z,5R,6E,10E)-5-acetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate
CID 162992832
[(E)-3-methyl-4-[(2R)-4-[(E)-4-methyl-5-oxopent-3-enyl]-5-oxo-2H-furan-2-yl]but-2-enyl] acetate
CID 162995408
[(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate
CID 163092781

Frequently Asked Questions

What is the IUPAC name of [(2Z,5R,6E,9R,10E)-5,9-diacetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate?
The IUPAC name of [(2Z,5R,6E,9R,10E)-5,9-diacetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate (CID 162877691) is [(2Z,5R,6E,9R,10E)-5,9-diacetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate.
What is the SMILES notation for [(2Z,5R,6E,9R,10E)-5,9-diacetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate?
The canonical SMILES for [(2Z,5R,6E,9R,10E)-5,9-diacetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate is CC(=O)OC/C=C(\COC(C)=O)C[C@H](/C=C(\C)C[C@H](/C=C(\C)C=O)OC(C)=O)OC(C)=O.
What is the InChIKey of [(2Z,5R,6E,9R,10E)-5,9-diacetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate?
The InChIKey is CPTQKVROSNDWKU-BJAQUTAWSA-N. The full InChI is InChI=1S/C23H32O9/c1-15(9-22(31-19(5)27)11-16(2)13-24)10-23(32-20(6)28)12-21(14-30-18(4)26)7-8-29-17(3)25/h7,10-11,13,22-23H,8-9,12,14H2,1-6H3/b15-10+,16-11+,21-7-/t22-,23+/m1/s1.
What are the key properties of [(2Z,5R,6E,9R,10E)-5,9-diacetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate?
[(2Z,5R,6E,9R,10E)-5,9-diacetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate has a molecular weight of 452.50 g/mol, XLogP of 2.77, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,5R,6E,9R,10E)-5,9-diacetyloxy-3-(acetyloxymethyl)-7,11-dimethyl-12-oxododeca-2,6,10-trienyl] acetate is sourced from PubChem (CID 162877691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).