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

C15H24O8 — CID 12997603

IUPAC[(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate
SMILESCCCCO[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H24O8/c1-5-6-7-19-15-14(23-11(4)18)13(22-10(3)17)12(8-20-15)21-9(2)16/h12-15H,5-8H2,1-4H3/t12-,13+,14-,15-/m1/s1
InChIKeyOMOMUDIDHUJZPI-LXTVHRRPSA-N
MW332.35 g/mol
LogP0.95
Rot. Bonds7

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

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate (PubChem CID 12997603) has the molecular formula C15H24O8 and a molecular weight of 332.35 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate
PubChem CID12997603
Molecular FormulaC15H24O8
Molecular Weight332.35 g/mol
Exact Mass332.15
IUPAC Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate
SMILESCCCCO[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H24O8/c1-5-6-7-19-15-14(23-11(4)18)13(22-10(3)17)12(8-20-15)21-9(2)16/h12-15H,5-8H2,1-4H3/t12-,13+,14-,15-/m1/s1
InChIKeyOMOMUDIDHUJZPI-LXTVHRRPSA-N
XLogP0.95
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

[(3S,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate
CID 156904605
[(3R,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate
CID 156904617
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
[(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)-5,6-di(butanoyloxy)-4-butoxyoxan-3-yl] butanoate
CID 167023934
[(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 [(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate (CID 12997603) is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate is CCCCO[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate?
The InChIKey is OMOMUDIDHUJZPI-LXTVHRRPSA-N. The full InChI is InChI=1S/C15H24O8/c1-5-6-7-19-15-14(23-11(4)18)13(22-10(3)17)12(8-20-15)21-9(2)16/h12-15H,5-8H2,1-4H3/t12-,13+,14-,15-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate?
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate has a molecular weight of 332.35 g/mol, XLogP of 0.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate is sourced from PubChem (CID 12997603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).