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

C20H30O5 — CID 11302548

IUPAC[(E,4R)-4-[(1R,3R,4S,5R)-1,4-dimethyl-8-oxo-2,9-dioxabicyclo[3.3.1]non-6-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=CC2=O)[C@@H]1C)COC(=O)C(C)(C)C
InChIInChI=1S/C20H30O5/c1-12(11-23-18(22)19(4,5)6)10-13(2)17-14(3)15-8-9-16(21)20(7,24-15)25-17/h8-10,13-15,17H,11H2,1-7H3/b12-10+/t13-,14+,15-,17-,20-/m1/s1
InChIKeyQDQLGUOQXRIPQJ-XCEYDAJDSA-N
MW350.46 g/mol
LogP3.43
Rot. Bonds4

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

[(E,4R)-4-[(1R,3R,4S,5R)-1,4-dimethyl-8-oxo-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate (PubChem CID 11302548) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is [(E,4R)-4-[(1R,3R,4S,5R)-1,4-dimethyl-8-oxo-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,4R)-4-[(1R,3R,4S,5R)-1,4-dimethyl-8-oxo-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate
PubChem CID11302548
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name[(E,4R)-4-[(1R,3R,4S,5R)-1,4-dimethyl-8-oxo-2,9-dioxabicyclo[3.3.1]non-6-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=CC2=O)[C@@H]1C)COC(=O)C(C)(C)C
InChIInChI=1S/C20H30O5/c1-12(11-23-18(22)19(4,5)6)10-13(2)17-14(3)15-8-9-16(21)20(7,24-15)25-17/h8-10,13-15,17H,11H2,1-7H3/b12-10+/t13-,14+,15-,17-,20-/m1/s1
InChIKeyQDQLGUOQXRIPQJ-XCEYDAJDSA-N
XLogP3.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E,4R)-4-[(1R,3R,4S,5R)-1,4-dimethyl-8-oxo-2,9-dioxabicyclo[3.3.1]non-6-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-[(1R,3R,4S,5R)-1,4-dimethyl-8-oxo-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,4R)-4-[(1R,3R,4S,5R)-1,4-dimethyl-8-oxo-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate (CID 11302548) is [(E,4R)-4-[(1R,3R,4S,5R)-1,4-dimethyl-8-oxo-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,4R)-4-[(1R,3R,4S,5R)-1,4-dimethyl-8-oxo-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,4R)-4-[(1R,3R,4S,5R)-1,4-dimethyl-8-oxo-2,9-dioxabicyclo[3.3.1]non-6-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=CC2=O)[C@@H]1C)COC(=O)C(C)(C)C.
What is the InChIKey of [(E,4R)-4-[(1R,3R,4S,5R)-1,4-dimethyl-8-oxo-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate?
The InChIKey is QDQLGUOQXRIPQJ-XCEYDAJDSA-N. The full InChI is InChI=1S/C20H30O5/c1-12(11-23-18(22)19(4,5)6)10-13(2)17-14(3)15-8-9-16(21)20(7,24-15)25-17/h8-10,13-15,17H,11H2,1-7H3/b12-10+/t13-,14+,15-,17-,20-/m1/s1.
What are the key properties of [(E,4R)-4-[(1R,3R,4S,5R)-1,4-dimethyl-8-oxo-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate?
[(E,4R)-4-[(1R,3R,4S,5R)-1,4-dimethyl-8-oxo-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate has a molecular weight of 350.46 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R)-4-[(1R,3R,4S,5R)-1,4-dimethyl-8-oxo-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11302548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).