[(1R,6S)-6-acetyloxy-5-methylcyclohexa-2,4-dien-1-yl] acetate

C11H14O4 — CID 54452049

IUPAC[(1R,6S)-6-acetyloxy-5-methylcyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC=C(C)[C@@H]1OC(C)=O
InChIInChI=1S/C11H14O4/c1-7-5-4-6-10(14-8(2)12)11(7)15-9(3)13/h4-6,10-11H,1-3H3/t10-,11+/m1/s1
InChIKeyWVPQAFJZEOIEIR-MNOVXSKESA-N
MW210.23 g/mol
LogP1.37
Rot. Bonds2

About [(1R,6S)-6-acetyloxy-5-methylcyclohexa-2,4-dien-1-yl] acetate

[(1R,6S)-6-acetyloxy-5-methylcyclohexa-2,4-dien-1-yl] acetate (PubChem CID 54452049) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is [(1R,6S)-6-acetyloxy-5-methylcyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[(1R,6S)-6-acetyloxy-5-methylcyclohexa-2,4-dien-1-yl] acetate
PubChem CID54452049
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name[(1R,6S)-6-acetyloxy-5-methylcyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC=C(C)[C@@H]1OC(C)=O
InChIInChI=1S/C11H14O4/c1-7-5-4-6-10(14-8(2)12)11(7)15-9(3)13/h4-6,10-11H,1-3H3/t10-,11+/m1/s1
InChIKeyWVPQAFJZEOIEIR-MNOVXSKESA-N
XLogP1.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-6-acetyloxy-5-methylcyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [(1R,6S)-6-acetyloxy-5-methylcyclohexa-2,4-dien-1-yl] acetate (CID 54452049) is [(1R,6S)-6-acetyloxy-5-methylcyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [(1R,6S)-6-acetyloxy-5-methylcyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [(1R,6S)-6-acetyloxy-5-methylcyclohexa-2,4-dien-1-yl] acetate is CC(=O)O[C@@H]1C=CC=C(C)[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,6S)-6-acetyloxy-5-methylcyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is WVPQAFJZEOIEIR-MNOVXSKESA-N. The full InChI is InChI=1S/C11H14O4/c1-7-5-4-6-10(14-8(2)12)11(7)15-9(3)13/h4-6,10-11H,1-3H3/t10-,11+/m1/s1.
What are the key properties of [(1R,6S)-6-acetyloxy-5-methylcyclohexa-2,4-dien-1-yl] acetate?
[(1R,6S)-6-acetyloxy-5-methylcyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 210.23 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-6-acetyloxy-5-methylcyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 54452049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).