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

C20H32O4 — CID 101264017

IUPAC[(E,4R)-4-[(1R,3R,4S,5R)-1,4-dimethyl-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)CC=C[C@@H](O2)[C@@H]1C)COC(=O)C(C)(C)C
InChIInChI=1S/C20H32O4/c1-13(12-22-18(21)19(4,5)6)11-14(2)17-15(3)16-9-8-10-20(7,23-16)24-17/h8-9,11,14-17H,10,12H2,1-7H3/b13-11+/t14-,15+,16-,17-,20-/m1/s1
InChIKeyHLLJICNOEFDBNK-VDTMLHPYSA-N
MW336.47 g/mol
LogP4.25
Rot. Bonds4

About [(E,4R)-4-[(1R,3R,4S,5R)-1,4-dimethyl-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-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate (PubChem CID 101264017) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is [(E,4R)-4-[(1R,3R,4S,5R)-1,4-dimethyl-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-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate
PubChem CID101264017
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name[(E,4R)-4-[(1R,3R,4S,5R)-1,4-dimethyl-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)CC=C[C@@H](O2)[C@@H]1C)COC(=O)C(C)(C)C
InChIInChI=1S/C20H32O4/c1-13(12-22-18(21)19(4,5)6)11-14(2)17-15(3)16-9-8-10-20(7,23-16)24-17/h8-9,11,14-17H,10,12H2,1-7H3/b13-11+/t14-,15+,16-,17-,20-/m1/s1
InChIKeyHLLJICNOEFDBNK-VDTMLHPYSA-N
XLogP4.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E,4R)-4-[(1R,3R,4S,5R)-1,4-dimethyl-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-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-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate (CID 101264017) is [(E,4R)-4-[(1R,3R,4S,5R)-1,4-dimethyl-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-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-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)CC=C[C@@H](O2)[C@@H]1C)COC(=O)C(C)(C)C.
What is the InChIKey of [(E,4R)-4-[(1R,3R,4S,5R)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate?
The InChIKey is HLLJICNOEFDBNK-VDTMLHPYSA-N. The full InChI is InChI=1S/C20H32O4/c1-13(12-22-18(21)19(4,5)6)11-14(2)17-15(3)16-9-8-10-20(7,23-16)24-17/h8-9,11,14-17H,10,12H2,1-7H3/b13-11+/t14-,15+,16-,17-,20-/m1/s1.
What are the key properties of [(E,4R)-4-[(1R,3R,4S,5R)-1,4-dimethyl-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-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate has a molecular weight of 336.47 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R)-4-[(1R,3R,4S,5R)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 101264017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).