[(3S,5S)-3-acetyloxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate

C13H22O5 — CID 90194593

IUPAC[(3S,5S)-3-acetyloxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate
SMILESCCC1OC(C)[C@H](C)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H22O5/c1-6-11-13(18-10(5)15)12(17-9(4)14)7(2)8(3)16-11/h7-8,11-13H,6H2,1-5H3/t7-,8?,11?,12?,13-/m0/s1
InChIKeyLFLQNFBQWQMAJQ-SJNAUVANSA-N
MW258.31 g/mol
LogP1.68
Rot. Bonds3

About [(3S,5S)-3-acetyloxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate

[(3S,5S)-3-acetyloxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate (PubChem CID 90194593) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is [(3S,5S)-3-acetyloxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(3S,5S)-3-acetyloxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate
PubChem CID90194593
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name[(3S,5S)-3-acetyloxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate
SMILESCCC1OC(C)[C@H](C)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H22O5/c1-6-11-13(18-10(5)15)12(17-9(4)14)7(2)8(3)16-11/h7-8,11-13H,6H2,1-5H3/t7-,8?,11?,12?,13-/m0/s1
InChIKeyLFLQNFBQWQMAJQ-SJNAUVANSA-N
XLogP1.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3-acetyloxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate?
The IUPAC name of [(3S,5S)-3-acetyloxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate (CID 90194593) is [(3S,5S)-3-acetyloxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate.
What is the SMILES notation for [(3S,5S)-3-acetyloxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate?
The canonical SMILES for [(3S,5S)-3-acetyloxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate is CCC1OC(C)[C@H](C)C(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,5S)-3-acetyloxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate?
The InChIKey is LFLQNFBQWQMAJQ-SJNAUVANSA-N. The full InChI is InChI=1S/C13H22O5/c1-6-11-13(18-10(5)15)12(17-9(4)14)7(2)8(3)16-11/h7-8,11-13H,6H2,1-5H3/t7-,8?,11?,12?,13-/m0/s1.
What are the key properties of [(3S,5S)-3-acetyloxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate?
[(3S,5S)-3-acetyloxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate has a molecular weight of 258.31 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-3-acetyloxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate is sourced from PubChem (CID 90194593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).