[(4S)-3,4-diacetyloxyoxan-2-yl]methyl acetate

C12H18O7 — CID 168951492

IUPAC[(4S)-3,4-diacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OCC[C@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C12H18O7/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h10-12H,4-6H2,1-3H3/t10-,11?,12?/m0/s1
InChIKeyPSZAVEQFKUJAJK-UNXYVOJBSA-N
MW274.27 g/mol
LogP0.20
Rot. Bonds4

About [(4S)-3,4-diacetyloxyoxan-2-yl]methyl acetate

[(4S)-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 168951492) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is [(4S)-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(4S)-3,4-diacetyloxyoxan-2-yl]methyl acetate
PubChem CID168951492
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name[(4S)-3,4-diacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OCC[C@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C12H18O7/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h10-12H,4-6H2,1-3H3/t10-,11?,12?/m0/s1
InChIKeyPSZAVEQFKUJAJK-UNXYVOJBSA-N
XLogP0.20
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxy-3-hydroxyoxan-2-yl)methyl acetate
CID 78001217
[(2R)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 70902422
[(2R,3S,4R)-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate
CID 121247498
[(2S,3R,4R,5R)-5-acetyloxy-3,4-dimethoxyoxan-2-yl]methyl acetate
CID 91747030
[(2R,3S,4S)-2,3-diacetyloxyoxan-4-yl] acetate
CID 10901352
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-methoxyoxan-2-yl]methyl acetate
CID 6428063
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322
[(2S,3R,4S,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 124546051
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903122

Frequently Asked Questions

What is the IUPAC name of [(4S)-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(4S)-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 168951492) is [(4S)-3,4-diacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(4S)-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(4S)-3,4-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)OCC1OCC[C@H](OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(4S)-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is PSZAVEQFKUJAJK-UNXYVOJBSA-N. The full InChI is InChI=1S/C12H18O7/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h10-12H,4-6H2,1-3H3/t10-,11?,12?/m0/s1.
What are the key properties of [(4S)-3,4-diacetyloxyoxan-2-yl]methyl acetate?
[(4S)-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 274.27 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 168951492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).