[(1S,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate

C9H12O4 — CID 70132262

IUPAC[(1S,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate
SMILESCC(=O)O[C@@]1(C)C=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C9H12O4/c1-6(10)13-9(2)4-3-7-5-11-8(9)12-7/h3-4,7-8H,5H2,1-2H3/t7-,8+,9-/m0/s1
InChIKeyXYIANIGNTYCXBO-YIZRAAEISA-N
MW184.19 g/mol
LogP0.62
Rot. Bonds1

About [(1S,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate

[(1S,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate (PubChem CID 70132262) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is [(1S,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate
PubChem CID70132262
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name[(1S,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate
SMILESCC(=O)O[C@@]1(C)C=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C9H12O4/c1-6(10)13-9(2)4-3-7-5-11-8(9)12-7/h3-4,7-8H,5H2,1-2H3/t7-,8+,9-/m0/s1
InChIKeyXYIANIGNTYCXBO-YIZRAAEISA-N
XLogP0.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate?
The IUPAC name of [(1S,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate (CID 70132262) is [(1S,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate.
What is the SMILES notation for [(1S,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate?
The canonical SMILES for [(1S,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate is CC(=O)O[C@@]1(C)C=C[C@H]2CO[C@@H]1O2.
What is the InChIKey of [(1S,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate?
The InChIKey is XYIANIGNTYCXBO-YIZRAAEISA-N. The full InChI is InChI=1S/C9H12O4/c1-6(10)13-9(2)4-3-7-5-11-8(9)12-7/h3-4,7-8H,5H2,1-2H3/t7-,8+,9-/m0/s1.
What are the key properties of [(1S,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate?
[(1S,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate has a molecular weight of 184.19 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] acetate is sourced from PubChem (CID 70132262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).