[(1R,6R)-6-acetyl-6-hydroxycyclohex-2-en-1-yl] acetate

C10H14O4 — CID 10888877

IUPAC[(1R,6R)-6-acetyl-6-hydroxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CCC[C@]1(O)C(C)=O
InChIInChI=1S/C10H14O4/c1-7(11)10(13)6-4-3-5-9(10)14-8(2)12/h3,5,9,13H,4,6H2,1-2H3/t9-,10+/m1/s1
InChIKeyVRPOLCVTXAVTJN-ZJUUUORDSA-N
MW198.22 g/mol
LogP0.59
Rot. Bonds2

About [(1R,6R)-6-acetyl-6-hydroxycyclohex-2-en-1-yl] acetate

[(1R,6R)-6-acetyl-6-hydroxycyclohex-2-en-1-yl] acetate (PubChem CID 10888877) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is [(1R,6R)-6-acetyl-6-hydroxycyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,6R)-6-acetyl-6-hydroxycyclohex-2-en-1-yl] acetate
PubChem CID10888877
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name[(1R,6R)-6-acetyl-6-hydroxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CCC[C@]1(O)C(C)=O
InChIInChI=1S/C10H14O4/c1-7(11)10(13)6-4-3-5-9(10)14-8(2)12/h3,5,9,13H,4,6H2,1-2H3/t9-,10+/m1/s1
InChIKeyVRPOLCVTXAVTJN-ZJUUUORDSA-N
XLogP0.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Hydroxy-6-oxo-2-cyclohexene-1-carboxylic acid methyl ester
CID 23649674
methyl (1S)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
CID 45140671
Polonicin B
CID 170988576
methyl (1S,6R)-1,6-dihydroxycyclohex-2-ene-1-carboxylate
CID 45140483
methyl (1S,2R)-1,2-dihydroxycyclohex-3-ene-1-carboxylate
CID 53243687
1,2-Diacetyloxycyclohex-3-ene-1-carboxylic acid
CID 85989660
Ethyl 1-hydroxy-6-oxocyclohex-2-enecarboxylate
CID 102344169
(Rac)-dimethyl 2,3-dihydroxy-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 129884333
ethyl (E)-3-[(1R,5R,6R)-5-hydroxy-5-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoate
CID 154710984
Methyl 3-(1-hydroxy-6-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate
CID 156603021
2-Acetyloxycyclohex-3-ene-1-carboxylic acid
CID 21873613
2-(4-Acetyl-4-hydroxy-3-methoxycyclohexa-1,5-dien-1-yl)acetic acid
CID 69652452

Frequently Asked Questions

What is the IUPAC name of [(1R,6R)-6-acetyl-6-hydroxycyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,6R)-6-acetyl-6-hydroxycyclohex-2-en-1-yl] acetate (CID 10888877) is [(1R,6R)-6-acetyl-6-hydroxycyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,6R)-6-acetyl-6-hydroxycyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,6R)-6-acetyl-6-hydroxycyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=CCC[C@]1(O)C(C)=O.
What is the InChIKey of [(1R,6R)-6-acetyl-6-hydroxycyclohex-2-en-1-yl] acetate?
The InChIKey is VRPOLCVTXAVTJN-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H14O4/c1-7(11)10(13)6-4-3-5-9(10)14-8(2)12/h3,5,9,13H,4,6H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of [(1R,6R)-6-acetyl-6-hydroxycyclohex-2-en-1-yl] acetate?
[(1R,6R)-6-acetyl-6-hydroxycyclohex-2-en-1-yl] acetate has a molecular weight of 198.22 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R)-6-acetyl-6-hydroxycyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 10888877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).