3-[(1S,2S,3S)-3-(acetyloxymethyl)-2-hydroxy-2-methylcyclobutyl]propyl acetate

C13H22O5 — CID 11322866

IUPAC3-[(1S,2S,3S)-3-(acetyloxymethyl)-2-hydroxy-2-methylcyclobutyl]propyl acetate
SMILESCC(=O)OCCC[C@H]1C[C@@H](COC(C)=O)[C@@]1(C)O
InChIInChI=1S/C13H22O5/c1-9(14)17-6-4-5-11-7-12(13(11,3)16)8-18-10(2)15/h11-12,16H,4-8H2,1-3H3/t11-,12-,13-/m0/s1
InChIKeyZTJFVOWSLZEMDR-AVGNSLFASA-N
MW258.31 g/mol
LogP1.28
Rot. Bonds6

About 3-[(1S,2S,3S)-3-(acetyloxymethyl)-2-hydroxy-2-methylcyclobutyl]propyl acetate

3-[(1S,2S,3S)-3-(acetyloxymethyl)-2-hydroxy-2-methylcyclobutyl]propyl acetate (PubChem CID 11322866) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 3-[(1S,2S,3S)-3-(acetyloxymethyl)-2-hydroxy-2-methylcyclobutyl]propyl acetate.

Molecular Properties

Compound Name3-[(1S,2S,3S)-3-(acetyloxymethyl)-2-hydroxy-2-methylcyclobutyl]propyl acetate
PubChem CID11322866
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name3-[(1S,2S,3S)-3-(acetyloxymethyl)-2-hydroxy-2-methylcyclobutyl]propyl acetate
SMILESCC(=O)OCCC[C@H]1C[C@@H](COC(C)=O)[C@@]1(C)O
InChIInChI=1S/C13H22O5/c1-9(14)17-6-4-5-11-7-12(13(11,3)16)8-18-10(2)15/h11-12,16H,4-8H2,1-3H3/t11-,12-,13-/m0/s1
InChIKeyZTJFVOWSLZEMDR-AVGNSLFASA-N
XLogP1.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1S,2S,3S)-3-(acetyloxymethyl)-2-hydroxy-2-methylcyclobutyl]propyl 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 3-[(1S,2S,3S)-3-(acetyloxymethyl)-2-hydroxy-2-methylcyclobutyl]propyl acetate?
The IUPAC name of 3-[(1S,2S,3S)-3-(acetyloxymethyl)-2-hydroxy-2-methylcyclobutyl]propyl acetate (CID 11322866) is 3-[(1S,2S,3S)-3-(acetyloxymethyl)-2-hydroxy-2-methylcyclobutyl]propyl acetate.
What is the SMILES notation for 3-[(1S,2S,3S)-3-(acetyloxymethyl)-2-hydroxy-2-methylcyclobutyl]propyl acetate?
The canonical SMILES for 3-[(1S,2S,3S)-3-(acetyloxymethyl)-2-hydroxy-2-methylcyclobutyl]propyl acetate is CC(=O)OCCC[C@H]1C[C@@H](COC(C)=O)[C@@]1(C)O.
What is the InChIKey of 3-[(1S,2S,3S)-3-(acetyloxymethyl)-2-hydroxy-2-methylcyclobutyl]propyl acetate?
The InChIKey is ZTJFVOWSLZEMDR-AVGNSLFASA-N. The full InChI is InChI=1S/C13H22O5/c1-9(14)17-6-4-5-11-7-12(13(11,3)16)8-18-10(2)15/h11-12,16H,4-8H2,1-3H3/t11-,12-,13-/m0/s1.
What are the key properties of 3-[(1S,2S,3S)-3-(acetyloxymethyl)-2-hydroxy-2-methylcyclobutyl]propyl acetate?
3-[(1S,2S,3S)-3-(acetyloxymethyl)-2-hydroxy-2-methylcyclobutyl]propyl acetate has a molecular weight of 258.31 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,3S)-3-(acetyloxymethyl)-2-hydroxy-2-methylcyclobutyl]propyl acetate is sourced from PubChem (CID 11322866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).