[(E,4R)-4-[(1S,3R,4R,5S,6R)-6-bromo-8-(hydroxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate

C21H33BrO5 — CID 101264018

IUPAC[(E,4R)-4-[(1S,3R,4R,5S,6R)-6-bromo-8-(hydroxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate
SMILESC/C(=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@@H]([C@@H]1C)[C@H](Br)C=C2CO)COC(=O)C(C)(C)C
InChIInChI=1S/C21H33BrO5/c1-12(11-25-19(24)20(4,5)6)8-13(2)17-14(3)18-16(22)9-15(10-23)21(7,26-17)27-18/h8-9,13-14,16-18,23H,10-11H2,1-7H3/b12-8+/t13-,14-,16-,17-,18+,21+/m1/s1
InChIKeyFJRMAAGJCQXYKR-QHWFCTCUSA-N
MW445.39 g/mol
LogP3.99
Rot. Bonds5

About [(E,4R)-4-[(1S,3R,4R,5S,6R)-6-bromo-8-(hydroxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate

[(E,4R)-4-[(1S,3R,4R,5S,6R)-6-bromo-8-(hydroxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate (PubChem CID 101264018) has the molecular formula C21H33BrO5 and a molecular weight of 445.39 g/mol. Its IUPAC name is [(E,4R)-4-[(1S,3R,4R,5S,6R)-6-bromo-8-(hydroxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,4R)-4-[(1S,3R,4R,5S,6R)-6-bromo-8-(hydroxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate
PubChem CID101264018
Molecular FormulaC21H33BrO5
Molecular Weight445.39 g/mol
Exact Mass444.15
IUPAC Name[(E,4R)-4-[(1S,3R,4R,5S,6R)-6-bromo-8-(hydroxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate
SMILESC/C(=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@@H]([C@@H]1C)[C@H](Br)C=C2CO)COC(=O)C(C)(C)C
InChIInChI=1S/C21H33BrO5/c1-12(11-25-19(24)20(4,5)6)8-13(2)17-14(3)18-16(22)9-15(10-23)21(7,26-17)27-18/h8-9,13-14,16-18,23H,10-11H2,1-7H3/b12-8+/t13-,14-,16-,17-,18+,21+/m1/s1
InChIKeyFJRMAAGJCQXYKR-QHWFCTCUSA-N
XLogP3.99
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E,4R)-4-[(1S,3R,4R,5S,6R)-6-bromo-8-(hydroxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,4R)-4-[(1S,3R,4R,5S,6R)-6-bromo-8-(hydroxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,4R)-4-[(1S,3R,4R,5S,6R)-6-bromo-8-(hydroxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate (CID 101264018) is [(E,4R)-4-[(1S,3R,4R,5S,6R)-6-bromo-8-(hydroxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,4R)-4-[(1S,3R,4R,5S,6R)-6-bromo-8-(hydroxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,4R)-4-[(1S,3R,4R,5S,6R)-6-bromo-8-(hydroxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate is C/C(=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@@H]([C@@H]1C)[C@H](Br)C=C2CO)COC(=O)C(C)(C)C.
What is the InChIKey of [(E,4R)-4-[(1S,3R,4R,5S,6R)-6-bromo-8-(hydroxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate?
The InChIKey is FJRMAAGJCQXYKR-QHWFCTCUSA-N. The full InChI is InChI=1S/C21H33BrO5/c1-12(11-25-19(24)20(4,5)6)8-13(2)17-14(3)18-16(22)9-15(10-23)21(7,26-17)27-18/h8-9,13-14,16-18,23H,10-11H2,1-7H3/b12-8+/t13-,14-,16-,17-,18+,21+/m1/s1.
What are the key properties of [(E,4R)-4-[(1S,3R,4R,5S,6R)-6-bromo-8-(hydroxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate?
[(E,4R)-4-[(1S,3R,4R,5S,6R)-6-bromo-8-(hydroxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate has a molecular weight of 445.39 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R)-4-[(1S,3R,4R,5S,6R)-6-bromo-8-(hydroxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 101264018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).