[(1R,4S,5S,6R)-2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl] 3-methylbutanoate

C12H18O6 — CID 76956772

IUPAC[(1R,4S,5S,6R)-2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@@H]1C(C=O)=C[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H18O6/c1-6(2)3-9(15)18-12-7(5-13)4-8(14)10(16)11(12)17/h4-6,8,10-12,14,16-17H,3H2,1-2H3/t8-,10-,11+,12+/m0/s1
InChIKeyHEWICEWYFOOYNG-OHBODLIOSA-N
MW258.27 g/mol
LogP-0.83
Rot. Bonds4

About [(1R,4S,5S,6R)-2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl] 3-methylbutanoate

[(1R,4S,5S,6R)-2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl] 3-methylbutanoate (PubChem CID 76956772) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is [(1R,4S,5S,6R)-2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1R,4S,5S,6R)-2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl] 3-methylbutanoate
PubChem CID76956772
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name[(1R,4S,5S,6R)-2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@@H]1C(C=O)=C[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H18O6/c1-6(2)3-9(15)18-12-7(5-13)4-8(14)10(16)11(12)17/h4-6,8,10-12,14,16-17H,3H2,1-2H3/t8-,10-,11+,12+/m0/s1
InChIKeyHEWICEWYFOOYNG-OHBODLIOSA-N
XLogP-0.83
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,4S,5S,6R)-2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl] 3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S,6R)-2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl] 3-methylbutanoate?
The IUPAC name of [(1R,4S,5S,6R)-2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl] 3-methylbutanoate (CID 76956772) is [(1R,4S,5S,6R)-2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl] 3-methylbutanoate.
What is the SMILES notation for [(1R,4S,5S,6R)-2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl] 3-methylbutanoate?
The canonical SMILES for [(1R,4S,5S,6R)-2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl] 3-methylbutanoate is CC(C)CC(=O)O[C@@H]1C(C=O)=C[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(1R,4S,5S,6R)-2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl] 3-methylbutanoate?
The InChIKey is HEWICEWYFOOYNG-OHBODLIOSA-N. The full InChI is InChI=1S/C12H18O6/c1-6(2)3-9(15)18-12-7(5-13)4-8(14)10(16)11(12)17/h4-6,8,10-12,14,16-17H,3H2,1-2H3/t8-,10-,11+,12+/m0/s1.
What are the key properties of [(1R,4S,5S,6R)-2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl] 3-methylbutanoate?
[(1R,4S,5S,6R)-2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl] 3-methylbutanoate has a molecular weight of 258.27 g/mol, XLogP of -0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S,6R)-2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl] 3-methylbutanoate is sourced from PubChem (CID 76956772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).