[(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxy-5-methylcyclohex-2-en-1-yl] acetate

C11H16O6 — CID 100949799

IUPAC[(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxy-5-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@H](O)[C@](C)(O)[C@H]1OC(C)=O
InChIInChI=1S/C11H16O6/c1-6(12)16-8-4-5-9(14)11(3,15)10(8)17-7(2)13/h4-5,8-10,14-15H,1-3H3/t8-,9-,10-,11-/m0/s1
InChIKeyWOAWXSWQCBUEBC-NAKRPEOUSA-N
MW244.24 g/mol
LogP-0.47
Rot. Bonds2

About [(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxy-5-methylcyclohex-2-en-1-yl] acetate

[(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxy-5-methylcyclohex-2-en-1-yl] acetate (PubChem CID 100949799) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is [(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxy-5-methylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxy-5-methylcyclohex-2-en-1-yl] acetate
PubChem CID100949799
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name[(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxy-5-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@H](O)[C@](C)(O)[C@H]1OC(C)=O
InChIInChI=1S/C11H16O6/c1-6(12)16-8-4-5-9(14)11(3,15)10(8)17-7(2)13/h4-5,8-10,14-15H,1-3H3/t8-,9-,10-,11-/m0/s1
InChIKeyWOAWXSWQCBUEBC-NAKRPEOUSA-N
XLogP-0.47
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,5S,6S)-6-acetyloxy-4,5-dihydroxy-5-methylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxy-5-methylcyclohex-2-en-1-yl] acetate (CID 100949799) is [(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxy-5-methylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxy-5-methylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxy-5-methylcyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1C=C[C@H](O)[C@](C)(O)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxy-5-methylcyclohex-2-en-1-yl] acetate?
The InChIKey is WOAWXSWQCBUEBC-NAKRPEOUSA-N. The full InChI is InChI=1S/C11H16O6/c1-6(12)16-8-4-5-9(14)11(3,15)10(8)17-7(2)13/h4-5,8-10,14-15H,1-3H3/t8-,9-,10-,11-/m0/s1.
What are the key properties of [(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxy-5-methylcyclohex-2-en-1-yl] acetate?
[(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxy-5-methylcyclohex-2-en-1-yl] acetate has a molecular weight of 244.24 g/mol, XLogP of -0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxy-5-methylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 100949799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).