3-[(1S,6R)-6-(acetyloxymethyl)-6-ethoxycarbonylcyclohex-2-en-1-yl]propanoic acid

C15H22O6 — CID 10637797

IUPAC3-[(1S,6R)-6-(acetyloxymethyl)-6-ethoxycarbonylcyclohex-2-en-1-yl]propanoic acid
SMILESCCOC(=O)[C@]1(COC(C)=O)CCC=C[C@@H]1CCC(=O)O
InChIInChI=1S/C15H22O6/c1-3-20-14(19)15(10-21-11(2)16)9-5-4-6-12(15)7-8-13(17)18/h4,6,12H,3,5,7-10H2,1-2H3,(H,17,18)/t12-,15+/m1/s1
InChIKeyDJZRBVWFCAGSDL-DOMZBBRYSA-N
MW298.33 g/mol
LogP1.93
Rot. Bonds7

About 3-[(1S,6R)-6-(acetyloxymethyl)-6-ethoxycarbonylcyclohex-2-en-1-yl]propanoic acid

3-[(1S,6R)-6-(acetyloxymethyl)-6-ethoxycarbonylcyclohex-2-en-1-yl]propanoic acid (PubChem CID 10637797) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is 3-[(1S,6R)-6-(acetyloxymethyl)-6-ethoxycarbonylcyclohex-2-en-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,6R)-6-(acetyloxymethyl)-6-ethoxycarbonylcyclohex-2-en-1-yl]propanoic acid
PubChem CID10637797
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name3-[(1S,6R)-6-(acetyloxymethyl)-6-ethoxycarbonylcyclohex-2-en-1-yl]propanoic acid
SMILESCCOC(=O)[C@]1(COC(C)=O)CCC=C[C@@H]1CCC(=O)O
InChIInChI=1S/C15H22O6/c1-3-20-14(19)15(10-21-11(2)16)9-5-4-6-12(15)7-8-13(17)18/h4,6,12H,3,5,7-10H2,1-2H3,(H,17,18)/t12-,15+/m1/s1
InChIKeyDJZRBVWFCAGSDL-DOMZBBRYSA-N
XLogP1.93
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[(1S,6R)-6-(acetyloxymethyl)-6-ethoxycarbonylcyclohex-2-en-1-yl]propanoic acid?
The IUPAC name of 3-[(1S,6R)-6-(acetyloxymethyl)-6-ethoxycarbonylcyclohex-2-en-1-yl]propanoic acid (CID 10637797) is 3-[(1S,6R)-6-(acetyloxymethyl)-6-ethoxycarbonylcyclohex-2-en-1-yl]propanoic acid.
What is the SMILES notation for 3-[(1S,6R)-6-(acetyloxymethyl)-6-ethoxycarbonylcyclohex-2-en-1-yl]propanoic acid?
The canonical SMILES for 3-[(1S,6R)-6-(acetyloxymethyl)-6-ethoxycarbonylcyclohex-2-en-1-yl]propanoic acid is CCOC(=O)[C@]1(COC(C)=O)CCC=C[C@@H]1CCC(=O)O.
What is the InChIKey of 3-[(1S,6R)-6-(acetyloxymethyl)-6-ethoxycarbonylcyclohex-2-en-1-yl]propanoic acid?
The InChIKey is DJZRBVWFCAGSDL-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H22O6/c1-3-20-14(19)15(10-21-11(2)16)9-5-4-6-12(15)7-8-13(17)18/h4,6,12H,3,5,7-10H2,1-2H3,(H,17,18)/t12-,15+/m1/s1.
What are the key properties of 3-[(1S,6R)-6-(acetyloxymethyl)-6-ethoxycarbonylcyclohex-2-en-1-yl]propanoic acid?
3-[(1S,6R)-6-(acetyloxymethyl)-6-ethoxycarbonylcyclohex-2-en-1-yl]propanoic acid has a molecular weight of 298.33 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,6R)-6-(acetyloxymethyl)-6-ethoxycarbonylcyclohex-2-en-1-yl]propanoic acid is sourced from PubChem (CID 10637797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).