acetic acid;[(3S,5S,6R)-5-acetyloxy-6-propan-2-yloxyoxan-3-yl] acetate

C14H24O8 — CID 170946949

IUPACacetic acid;[(3S,5S,6R)-5-acetyloxy-6-propan-2-yloxyoxan-3-yl] acetate
SMILESCC(=O)O.CC(=O)O[C@@H]1CO[C@H](OC(C)C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C12H20O6.C2H4O2/c1-7(2)16-12-11(18-9(4)14)5-10(6-15-12)17-8(3)13;1-2(3)4/h7,10-12H,5-6H2,1-4H3;1H3,(H,3,4)/t10-,11-,12+;/m0./s1
InChIKeyJUAKMWURVMTHIZ-AHBISNNASA-N
MW320.34 g/mol
LogP1.11
Rot. Bonds4

About acetic acid;[(3S,5S,6R)-5-acetyloxy-6-propan-2-yloxyoxan-3-yl] acetate

acetic acid;[(3S,5S,6R)-5-acetyloxy-6-propan-2-yloxyoxan-3-yl] acetate (PubChem CID 170946949) has the molecular formula C14H24O8 and a molecular weight of 320.34 g/mol. Its IUPAC name is acetic acid;[(3S,5S,6R)-5-acetyloxy-6-propan-2-yloxyoxan-3-yl] acetate.

Molecular Properties

Compound Nameacetic acid;[(3S,5S,6R)-5-acetyloxy-6-propan-2-yloxyoxan-3-yl] acetate
PubChem CID170946949
Molecular FormulaC14H24O8
Molecular Weight320.34 g/mol
Exact Mass320.15
IUPAC Nameacetic acid;[(3S,5S,6R)-5-acetyloxy-6-propan-2-yloxyoxan-3-yl] acetate
SMILESCC(=O)O.CC(=O)O[C@@H]1CO[C@H](OC(C)C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C12H20O6.C2H4O2/c1-7(2)16-12-11(18-9(4)14)5-10(6-15-12)17-8(3)13;1-2(3)4/h7,10-12H,5-6H2,1-4H3;1H3,(H,3,4)/t10-,11-,12+;/m0./s1
InChIKeyJUAKMWURVMTHIZ-AHBISNNASA-N
XLogP1.11
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[(3S,5S,6R)-5-acetyloxy-6-propan-2-yloxyoxan-3-yl] acetate?
The IUPAC name of acetic acid;[(3S,5S,6R)-5-acetyloxy-6-propan-2-yloxyoxan-3-yl] acetate (CID 170946949) is acetic acid;[(3S,5S,6R)-5-acetyloxy-6-propan-2-yloxyoxan-3-yl] acetate.
What is the SMILES notation for acetic acid;[(3S,5S,6R)-5-acetyloxy-6-propan-2-yloxyoxan-3-yl] acetate?
The canonical SMILES for acetic acid;[(3S,5S,6R)-5-acetyloxy-6-propan-2-yloxyoxan-3-yl] acetate is CC(=O)O.CC(=O)O[C@@H]1CO[C@H](OC(C)C)[C@@H](OC(C)=O)C1.
What is the InChIKey of acetic acid;[(3S,5S,6R)-5-acetyloxy-6-propan-2-yloxyoxan-3-yl] acetate?
The InChIKey is JUAKMWURVMTHIZ-AHBISNNASA-N. The full InChI is InChI=1S/C12H20O6.C2H4O2/c1-7(2)16-12-11(18-9(4)14)5-10(6-15-12)17-8(3)13;1-2(3)4/h7,10-12H,5-6H2,1-4H3;1H3,(H,3,4)/t10-,11-,12+;/m0./s1.
What are the key properties of acetic acid;[(3S,5S,6R)-5-acetyloxy-6-propan-2-yloxyoxan-3-yl] acetate?
acetic acid;[(3S,5S,6R)-5-acetyloxy-6-propan-2-yloxyoxan-3-yl] acetate has a molecular weight of 320.34 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[(3S,5S,6R)-5-acetyloxy-6-propan-2-yloxyoxan-3-yl] acetate is sourced from PubChem (CID 170946949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).