[(E)-4-(2,2-dimethylpropanoyloxy)-3-[(1S,2S,6S,7S,9R)-9-(hydroxymethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-6-yl]but-2-enyl] 2,2-dimethylpropanoate

C23H36O9 — CID 10950544

IUPAC[(E)-4-(2,2-dimethylpropanoyloxy)-3-[(1S,2S,6S,7S,9R)-9-(hydroxymethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-6-yl]but-2-enyl] 2,2-dimethylpropanoate
SMILESCC1(C)O[C@H]2[C@H]3O[C@H](O[C@@H]3CO)[C@@]2(/C(=C/COC(=O)C(C)(C)C)COC(=O)C(C)(C)C)O1
InChIInChI=1S/C23H36O9/c1-20(2,3)17(25)27-10-9-13(12-28-18(26)21(4,5)6)23-16(31-22(7,8)32-23)15-14(11-24)29-19(23)30-15/h9,14-16,19,24H,10-12H2,1-8H3/b13-9+/t14-,15+,16+,19+,23+/m1/s1
InChIKeyWIWRDPSXRNJTJF-QSZRWXCZSA-N
MW456.53 g/mol
LogP2.10
Rot. Bonds6

About [(E)-4-(2,2-dimethylpropanoyloxy)-3-[(1S,2S,6S,7S,9R)-9-(hydroxymethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-6-yl]but-2-enyl] 2,2-dimethylpropanoate

[(E)-4-(2,2-dimethylpropanoyloxy)-3-[(1S,2S,6S,7S,9R)-9-(hydroxymethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-6-yl]but-2-enyl] 2,2-dimethylpropanoate (PubChem CID 10950544) has the molecular formula C23H36O9 and a molecular weight of 456.53 g/mol. Its IUPAC name is [(E)-4-(2,2-dimethylpropanoyloxy)-3-[(1S,2S,6S,7S,9R)-9-(hydroxymethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-6-yl]but-2-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-4-(2,2-dimethylpropanoyloxy)-3-[(1S,2S,6S,7S,9R)-9-(hydroxymethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-6-yl]but-2-enyl] 2,2-dimethylpropanoate
PubChem CID10950544
Molecular FormulaC23H36O9
Molecular Weight456.53 g/mol
Exact Mass456.24
IUPAC Name[(E)-4-(2,2-dimethylpropanoyloxy)-3-[(1S,2S,6S,7S,9R)-9-(hydroxymethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-6-yl]but-2-enyl] 2,2-dimethylpropanoate
SMILESCC1(C)O[C@H]2[C@H]3O[C@H](O[C@@H]3CO)[C@@]2(/C(=C/COC(=O)C(C)(C)C)COC(=O)C(C)(C)C)O1
InChIInChI=1S/C23H36O9/c1-20(2,3)17(25)27-10-9-13(12-28-18(26)21(4,5)6)23-16(31-22(7,8)32-23)15-14(11-24)29-19(23)30-15/h9,14-16,19,24H,10-12H2,1-8H3/b13-9+/t14-,15+,16+,19+,23+/m1/s1
InChIKeyWIWRDPSXRNJTJF-QSZRWXCZSA-N
XLogP2.10
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(E)-4-(2,2-dimethylpropanoyloxy)-3-[(1S,2S,6S,7S,9R)-9-(hydroxymethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-6-yl]but-2-enyl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-(2,2-dimethylpropanoyloxy)-3-[(1S,2S,6S,7S,9R)-9-(hydroxymethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-6-yl]but-2-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-4-(2,2-dimethylpropanoyloxy)-3-[(1S,2S,6S,7S,9R)-9-(hydroxymethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-6-yl]but-2-enyl] 2,2-dimethylpropanoate (CID 10950544) is [(E)-4-(2,2-dimethylpropanoyloxy)-3-[(1S,2S,6S,7S,9R)-9-(hydroxymethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-6-yl]but-2-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-4-(2,2-dimethylpropanoyloxy)-3-[(1S,2S,6S,7S,9R)-9-(hydroxymethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-6-yl]but-2-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-4-(2,2-dimethylpropanoyloxy)-3-[(1S,2S,6S,7S,9R)-9-(hydroxymethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-6-yl]but-2-enyl] 2,2-dimethylpropanoate is CC1(C)O[C@H]2[C@H]3O[C@H](O[C@@H]3CO)[C@@]2(/C(=C/COC(=O)C(C)(C)C)COC(=O)C(C)(C)C)O1.
What is the InChIKey of [(E)-4-(2,2-dimethylpropanoyloxy)-3-[(1S,2S,6S,7S,9R)-9-(hydroxymethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-6-yl]but-2-enyl] 2,2-dimethylpropanoate?
The InChIKey is WIWRDPSXRNJTJF-QSZRWXCZSA-N. The full InChI is InChI=1S/C23H36O9/c1-20(2,3)17(25)27-10-9-13(12-28-18(26)21(4,5)6)23-16(31-22(7,8)32-23)15-14(11-24)29-19(23)30-15/h9,14-16,19,24H,10-12H2,1-8H3/b13-9+/t14-,15+,16+,19+,23+/m1/s1.
What are the key properties of [(E)-4-(2,2-dimethylpropanoyloxy)-3-[(1S,2S,6S,7S,9R)-9-(hydroxymethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-6-yl]but-2-enyl] 2,2-dimethylpropanoate?
[(E)-4-(2,2-dimethylpropanoyloxy)-3-[(1S,2S,6S,7S,9R)-9-(hydroxymethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-6-yl]but-2-enyl] 2,2-dimethylpropanoate has a molecular weight of 456.53 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(2,2-dimethylpropanoyloxy)-3-[(1S,2S,6S,7S,9R)-9-(hydroxymethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-6-yl]but-2-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10950544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).