[(1R,5R,6S)-5,6-diacetyloxy-3-(propylcarbamoyl)cyclohex-3-en-1-yl] acetate

C16H23NO7 — CID 59223074

IUPAC[(1R,5R,6S)-5,6-diacetyloxy-3-(propylcarbamoyl)cyclohex-3-en-1-yl] acetate
SMILESCCCNC(=O)C1=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1
InChIInChI=1S/C16H23NO7/c1-5-6-17-16(21)12-7-13(22-9(2)18)15(24-11(4)20)14(8-12)23-10(3)19/h7,13-15H,5-6,8H2,1-4H3,(H,17,21)/t13-,14-,15-/m1/s1
InChIKeySGDCDQBXHZJPHZ-RBSFLKMASA-N
MW341.36 g/mol
LogP0.64
Rot. Bonds6

About [(1R,5R,6S)-5,6-diacetyloxy-3-(propylcarbamoyl)cyclohex-3-en-1-yl] acetate

[(1R,5R,6S)-5,6-diacetyloxy-3-(propylcarbamoyl)cyclohex-3-en-1-yl] acetate (PubChem CID 59223074) has the molecular formula C16H23NO7 and a molecular weight of 341.36 g/mol. Its IUPAC name is [(1R,5R,6S)-5,6-diacetyloxy-3-(propylcarbamoyl)cyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5R,6S)-5,6-diacetyloxy-3-(propylcarbamoyl)cyclohex-3-en-1-yl] acetate
PubChem CID59223074
Molecular FormulaC16H23NO7
Molecular Weight341.36 g/mol
Exact Mass341.15
IUPAC Name[(1R,5R,6S)-5,6-diacetyloxy-3-(propylcarbamoyl)cyclohex-3-en-1-yl] acetate
SMILESCCCNC(=O)C1=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1
InChIInChI=1S/C16H23NO7/c1-5-6-17-16(21)12-7-13(22-9(2)18)15(24-11(4)20)14(8-12)23-10(3)19/h7,13-15H,5-6,8H2,1-4H3,(H,17,21)/t13-,14-,15-/m1/s1
InChIKeySGDCDQBXHZJPHZ-RBSFLKMASA-N
XLogP0.64
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,5R,6S)-5,6-diacetyloxy-3-(propylcarbamoyl)cyclohex-3-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,5R,6S)-5,6-diacetyloxy-3-(propylcarbamoyl)cyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R,5R,6S)-5,6-diacetyloxy-3-(propylcarbamoyl)cyclohex-3-en-1-yl] acetate (CID 59223074) is [(1R,5R,6S)-5,6-diacetyloxy-3-(propylcarbamoyl)cyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,5R,6S)-5,6-diacetyloxy-3-(propylcarbamoyl)cyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R,5R,6S)-5,6-diacetyloxy-3-(propylcarbamoyl)cyclohex-3-en-1-yl] acetate is CCCNC(=O)C1=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1.
What is the InChIKey of [(1R,5R,6S)-5,6-diacetyloxy-3-(propylcarbamoyl)cyclohex-3-en-1-yl] acetate?
The InChIKey is SGDCDQBXHZJPHZ-RBSFLKMASA-N. The full InChI is InChI=1S/C16H23NO7/c1-5-6-17-16(21)12-7-13(22-9(2)18)15(24-11(4)20)14(8-12)23-10(3)19/h7,13-15H,5-6,8H2,1-4H3,(H,17,21)/t13-,14-,15-/m1/s1.
What are the key properties of [(1R,5R,6S)-5,6-diacetyloxy-3-(propylcarbamoyl)cyclohex-3-en-1-yl] acetate?
[(1R,5R,6S)-5,6-diacetyloxy-3-(propylcarbamoyl)cyclohex-3-en-1-yl] acetate has a molecular weight of 341.36 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6S)-5,6-diacetyloxy-3-(propylcarbamoyl)cyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 59223074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).