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

C15H24O5 — CID 58210472

IUPAC[(2S,3R,4S,5S,6S)-2-acetyloxy-6-ethenyl-6-ethyl-4,5-dimethyloxan-3-yl] acetate
SMILESC=C[C@]1(CC)O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C15H24O5/c1-7-15(8-2)10(4)9(3)13(18-11(5)16)14(20-15)19-12(6)17/h7,9-10,13-14H,1,8H2,2-6H3/t9-,10-,13+,14+,15+/m0/s1
InChIKeyZPLFQKHTBLBZIZ-CBNCNZKNSA-N
MW284.35 g/mol
LogP2.44
Rot. Bonds4

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

[(2S,3R,4S,5S,6S)-2-acetyloxy-6-ethenyl-6-ethyl-4,5-dimethyloxan-3-yl] acetate (PubChem CID 58210472) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-2-acetyloxy-6-ethenyl-6-ethyl-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-2-acetyloxy-6-ethenyl-6-ethyl-4,5-dimethyloxan-3-yl] acetate
PubChem CID58210472
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name[(2S,3R,4S,5S,6S)-2-acetyloxy-6-ethenyl-6-ethyl-4,5-dimethyloxan-3-yl] acetate
SMILESC=C[C@]1(CC)O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C15H24O5/c1-7-15(8-2)10(4)9(3)13(18-11(5)16)14(20-15)19-12(6)17/h7,9-10,13-14H,1,8H2,2-6H3/t9-,10-,13+,14+,15+/m0/s1
InChIKeyZPLFQKHTBLBZIZ-CBNCNZKNSA-N
XLogP2.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-2-acetyloxy-6-ethenyl-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6S)-2-acetyloxy-6-ethenyl-6-ethyl-4,5-dimethyloxan-3-yl] acetate (CID 58210472) is [(2S,3R,4S,5S,6S)-2-acetyloxy-6-ethenyl-6-ethyl-4,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-2-acetyloxy-6-ethenyl-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-2-acetyloxy-6-ethenyl-6-ethyl-4,5-dimethyloxan-3-yl] acetate is C=C[C@]1(CC)O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2S,3R,4S,5S,6S)-2-acetyloxy-6-ethenyl-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is ZPLFQKHTBLBZIZ-CBNCNZKNSA-N. The full InChI is InChI=1S/C15H24O5/c1-7-15(8-2)10(4)9(3)13(18-11(5)16)14(20-15)19-12(6)17/h7,9-10,13-14H,1,8H2,2-6H3/t9-,10-,13+,14+,15+/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-2-acetyloxy-6-ethenyl-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
[(2S,3R,4S,5S,6S)-2-acetyloxy-6-ethenyl-6-ethyl-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 284.35 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6S)-2-acetyloxy-6-ethenyl-6-ethyl-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 58210472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).