[(3S,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate

C15H25NO8 — CID 156904605

IUPAC[(3S,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)COC(OCCCCN)[C@@H]1OC(C)=O
InChIInChI=1S/C15H25NO8/c1-9(17)22-12-8-21-15(20-7-5-4-6-16)14(24-11(3)19)13(12)23-10(2)18/h12-15H,4-8,16H2,1-3H3/t12-,13-,14+,15?/m0/s1
InChIKeyAFCINBYNLBVJOC-RDGKXADDSA-N
MW347.36 g/mol
LogP-0.11
Rot. Bonds8

About [(3S,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate

[(3S,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate (PubChem CID 156904605) has the molecular formula C15H25NO8 and a molecular weight of 347.36 g/mol. Its IUPAC name is [(3S,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate
PubChem CID156904605
Molecular FormulaC15H25NO8
Molecular Weight347.36 g/mol
Exact Mass347.16
IUPAC Name[(3S,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)COC(OCCCCN)[C@@H]1OC(C)=O
InChIInChI=1S/C15H25NO8/c1-9(17)22-12-8-21-15(20-7-5-4-6-16)14(24-11(3)19)13(12)23-10(2)18/h12-15H,4-8,16H2,1-3H3/t12-,13-,14+,15?/m0/s1
InChIKeyAFCINBYNLBVJOC-RDGKXADDSA-N
XLogP-0.11
TPSA123.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3S,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-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

Related Compounds

[(3R,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate
CID 156904617
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate
CID 12997603
4-[(3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxybutylazanium bromide
CID 156904604
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate
CID 146629560
2-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyethylazanium iodide
CID 156904565
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
dimethyl-prop-2-ynyl-[4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]azanium
CID 146629498
methyl-prop-2-ynyl-[4-(3,4,5-triacetyloxyoxan-2-yl)oxybutyl]azanium
CID 147600313
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-aminopentoxy)oxan-2-yl]methyl acetate
CID 101189145
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(2-phenylmethoxyethoxy)oxan-3-yl] acetate
CID 10960569

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate (CID 156904605) is [(3S,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)COC(OCCCCN)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate?
The InChIKey is AFCINBYNLBVJOC-RDGKXADDSA-N. The full InChI is InChI=1S/C15H25NO8/c1-9(17)22-12-8-21-15(20-7-5-4-6-16)14(24-11(3)19)13(12)23-10(2)18/h12-15H,4-8,16H2,1-3H3/t12-,13-,14+,15?/m0/s1.
What are the key properties of [(3S,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate?
[(3S,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate has a molecular weight of 347.36 g/mol, XLogP of -0.11, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate is sourced from PubChem (CID 156904605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).