[(1R,4R,5S,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate

C12H16O7 — CID 14803161

IUPAC[(1R,4R,5S,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)C=C[C@H]1O
InChIInChI=1S/C12H16O7/c1-6(13)17-10-5-4-9(16)11(18-7(2)14)12(10)19-8(3)15/h4-5,9-12,16H,1-3H3/t9-,10-,11+,12+/m1/s1
InChIKeyCUOUFPIIDGEYPC-WYUUTHIRSA-N
MW272.25 g/mol
LogP-0.29
Rot. Bonds3

About [(1R,4R,5S,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate

[(1R,4R,5S,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate (PubChem CID 14803161) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is [(1R,4R,5S,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4R,5S,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
PubChem CID14803161
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name[(1R,4R,5S,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)C=C[C@H]1O
InChIInChI=1S/C12H16O7/c1-6(13)17-10-5-4-9(16)11(18-7(2)14)12(10)19-8(3)15/h4-5,9-12,16H,1-3H3/t9-,10-,11+,12+/m1/s1
InChIKeyCUOUFPIIDGEYPC-WYUUTHIRSA-N
XLogP-0.29
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,4R,5S,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate 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,4R,5S,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,4R,5S,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate (CID 14803161) is [(1R,4R,5S,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4R,5S,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4R,5S,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)C=C[C@H]1O.
What is the InChIKey of [(1R,4R,5S,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate?
The InChIKey is CUOUFPIIDGEYPC-WYUUTHIRSA-N. The full InChI is InChI=1S/C12H16O7/c1-6(13)17-10-5-4-9(16)11(18-7(2)14)12(10)19-8(3)15/h4-5,9-12,16H,1-3H3/t9-,10-,11+,12+/m1/s1.
What are the key properties of [(1R,4R,5S,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate?
[(1R,4R,5S,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate has a molecular weight of 272.25 g/mol, XLogP of -0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5S,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 14803161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).