[(1S,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl]methyl acetate

C12H18O4 — CID 58388657

IUPAC[(1S,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=C[C@H](OC(C)=O)[C@@H](C)C1
InChIInChI=1S/C12H18O4/c1-8-6-11(7-15-9(2)13)4-5-12(8)16-10(3)14/h4-5,8,11-12H,6-7H2,1-3H3/t8-,11+,12-/m0/s1
InChIKeyWSCVYYXOJGQRRK-AXTRIDKLSA-N
MW226.27 g/mol
LogP1.69
Rot. Bonds3

About [(1S,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl]methyl acetate

[(1S,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl]methyl acetate (PubChem CID 58388657) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(1S,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl]methyl acetate
PubChem CID58388657
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(1S,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=C[C@H](OC(C)=O)[C@@H](C)C1
InChIInChI=1S/C12H18O4/c1-8-6-11(7-15-9(2)13)4-5-12(8)16-10(3)14/h4-5,8,11-12H,6-7H2,1-3H3/t8-,11+,12-/m0/s1
InChIKeyWSCVYYXOJGQRRK-AXTRIDKLSA-N
XLogP1.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.69
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,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl]methyl acetate?
The IUPAC name of [(1S,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl]methyl acetate (CID 58388657) is [(1S,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl]methyl acetate?
The canonical SMILES for [(1S,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl]methyl acetate is CC(=O)OC[C@@H]1C=C[C@H](OC(C)=O)[C@@H](C)C1.
What is the InChIKey of [(1S,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl]methyl acetate?
The InChIKey is WSCVYYXOJGQRRK-AXTRIDKLSA-N. The full InChI is InChI=1S/C12H18O4/c1-8-6-11(7-15-9(2)13)4-5-12(8)16-10(3)14/h4-5,8,11-12H,6-7H2,1-3H3/t8-,11+,12-/m0/s1.
What are the key properties of [(1S,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl]methyl acetate?
[(1S,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl]methyl acetate has a molecular weight of 226.27 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl]methyl acetate is sourced from PubChem (CID 58388657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).