[(1R)-3-(1,3-benzodioxol-5-yl)cyclohex-2-en-1-yl] acetate

C15H16O4 — CID 166439516

IUPAC[(1R)-3-(1,3-benzodioxol-5-yl)cyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C(c2ccc3c(c2)OCO3)CCC1
InChIInChI=1S/C15H16O4/c1-10(16)19-13-4-2-3-11(7-13)12-5-6-14-15(8-12)18-9-17-14/h5-8,13H,2-4,9H2,1H3/t13-/m1/s1
InChIKeyBDJANHWWPUUYKH-CYBMUJFWSA-N
MW260.29 g/mol
LogP2.91
Rot. Bonds2

About [(1R)-3-(1,3-benzodioxol-5-yl)cyclohex-2-en-1-yl] acetate

[(1R)-3-(1,3-benzodioxol-5-yl)cyclohex-2-en-1-yl] acetate (PubChem CID 166439516) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is [(1R)-3-(1,3-benzodioxol-5-yl)cyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R)-3-(1,3-benzodioxol-5-yl)cyclohex-2-en-1-yl] acetate
PubChem CID166439516
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name[(1R)-3-(1,3-benzodioxol-5-yl)cyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C(c2ccc3c(c2)OCO3)CCC1
InChIInChI=1S/C15H16O4/c1-10(16)19-13-4-2-3-11(7-13)12-5-6-14-15(8-12)18-9-17-14/h5-8,13H,2-4,9H2,1H3/t13-/m1/s1
InChIKeyBDJANHWWPUUYKH-CYBMUJFWSA-N
XLogP2.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(1,3-benzodioxol-5-yl)cyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R)-3-(1,3-benzodioxol-5-yl)cyclohex-2-en-1-yl] acetate (CID 166439516) is [(1R)-3-(1,3-benzodioxol-5-yl)cyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R)-3-(1,3-benzodioxol-5-yl)cyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R)-3-(1,3-benzodioxol-5-yl)cyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1C=C(c2ccc3c(c2)OCO3)CCC1.
What is the InChIKey of [(1R)-3-(1,3-benzodioxol-5-yl)cyclohex-2-en-1-yl] acetate?
The InChIKey is BDJANHWWPUUYKH-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16O4/c1-10(16)19-13-4-2-3-11(7-13)12-5-6-14-15(8-12)18-9-17-14/h5-8,13H,2-4,9H2,1H3/t13-/m1/s1.
What are the key properties of [(1R)-3-(1,3-benzodioxol-5-yl)cyclohex-2-en-1-yl] acetate?
[(1R)-3-(1,3-benzodioxol-5-yl)cyclohex-2-en-1-yl] acetate has a molecular weight of 260.29 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-(1,3-benzodioxol-5-yl)cyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 166439516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).