(1S,5R,6R)-5,6-diacetyloxycyclohex-3-ene-1-carboxylic acid

C11H14O6 — CID 71355610

IUPAC(1S,5R,6R)-5,6-diacetyloxycyclohex-3-ene-1-carboxylic acid
SMILESCC(=O)O[C@@H]1[C@@H](C(=O)O)CC=C[C@H]1OC(C)=O
InChIInChI=1S/C11H14O6/c1-6(12)16-9-5-3-4-8(11(14)15)10(9)17-7(2)13/h3,5,8-10H,4H2,1-2H3,(H,14,15)/t8-,9+,10+/m0/s1
InChIKeyMFKFAXTWVYCOIO-IVZWLZJFSA-N
MW242.23 g/mol
LogP0.51
Rot. Bonds3

About (1S,5R,6R)-5,6-diacetyloxycyclohex-3-ene-1-carboxylic acid

(1S,5R,6R)-5,6-diacetyloxycyclohex-3-ene-1-carboxylic acid (PubChem CID 71355610) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is (1S,5R,6R)-5,6-diacetyloxycyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,6R)-5,6-diacetyloxycyclohex-3-ene-1-carboxylic acid
PubChem CID71355610
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name(1S,5R,6R)-5,6-diacetyloxycyclohex-3-ene-1-carboxylic acid
SMILESCC(=O)O[C@@H]1[C@@H](C(=O)O)CC=C[C@H]1OC(C)=O
InChIInChI=1S/C11H14O6/c1-6(12)16-9-5-3-4-8(11(14)15)10(9)17-7(2)13/h3,5,8-10H,4H2,1-2H3,(H,14,15)/t8-,9+,10+/m0/s1
InChIKeyMFKFAXTWVYCOIO-IVZWLZJFSA-N
XLogP0.51
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyloxycyclopent-3-en-1-yl) acetate
CID 12696430
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509
1-(5-methoxy-6-methylcyclohex-3-en-1-yl)ethanone
CID 130029378
[(3aR,4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl] acetate
CID 124920226
[(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
CID 14803164
(1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 98091255
[(2E)-8-methylcyclooct-2-en-1-yl] acetate
CID 159103280
[(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 11128106
[(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 102518583
[(1R,4S,5R,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 101203630
ethyl (1R)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate
CID 139417091
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-5,6-diacetyloxycyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,5R,6R)-5,6-diacetyloxycyclohex-3-ene-1-carboxylic acid (CID 71355610) is (1S,5R,6R)-5,6-diacetyloxycyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,5R,6R)-5,6-diacetyloxycyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,5R,6R)-5,6-diacetyloxycyclohex-3-ene-1-carboxylic acid is CC(=O)O[C@@H]1[C@@H](C(=O)O)CC=C[C@H]1OC(C)=O.
What is the InChIKey of (1S,5R,6R)-5,6-diacetyloxycyclohex-3-ene-1-carboxylic acid?
The InChIKey is MFKFAXTWVYCOIO-IVZWLZJFSA-N. The full InChI is InChI=1S/C11H14O6/c1-6(12)16-9-5-3-4-8(11(14)15)10(9)17-7(2)13/h3,5,8-10H,4H2,1-2H3,(H,14,15)/t8-,9+,10+/m0/s1.
What are the key properties of (1S,5R,6R)-5,6-diacetyloxycyclohex-3-ene-1-carboxylic acid?
(1S,5R,6R)-5,6-diacetyloxycyclohex-3-ene-1-carboxylic acid has a molecular weight of 242.23 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-5,6-diacetyloxycyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 71355610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).