[(2S,3S,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(2-methylprop-1-enyl)oxan-4-yl] acetate

C15H24O5 — CID 158061820

IUPAC[(2S,3S,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(2-methylprop-1-enyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](C)[C@H](C)O[C@@H](C=C(C)C)[C@@H]1OC(C)=O
InChIInChI=1S/C15H24O5/c1-8(2)7-13-15(20-12(6)17)14(19-11(5)16)9(3)10(4)18-13/h7,9-10,13-15H,1-6H3/t9-,10-,13-,14+,15-/m0/s1
InChIKeyHMGFYKYMUILMJC-PFRZNRPLSA-N
MW284.35 g/mol
LogP2.24
Rot. Bonds3

About [(2S,3S,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(2-methylprop-1-enyl)oxan-4-yl] acetate

[(2S,3S,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(2-methylprop-1-enyl)oxan-4-yl] acetate (PubChem CID 158061820) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(2-methylprop-1-enyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(2-methylprop-1-enyl)oxan-4-yl] acetate
PubChem CID158061820
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name[(2S,3S,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(2-methylprop-1-enyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](C)[C@H](C)O[C@@H](C=C(C)C)[C@@H]1OC(C)=O
InChIInChI=1S/C15H24O5/c1-8(2)7-13-15(20-12(6)17)14(19-11(5)16)9(3)10(4)18-13/h7,9-10,13-15H,1-6H3/t9-,10-,13-,14+,15-/m0/s1
InChIKeyHMGFYKYMUILMJC-PFRZNRPLSA-N
XLogP2.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.24
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,3S,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(2-methylprop-1-enyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3S,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(2-methylprop-1-enyl)oxan-4-yl] acetate (CID 158061820) is [(2S,3S,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(2-methylprop-1-enyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(2-methylprop-1-enyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(2-methylprop-1-enyl)oxan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](C)[C@H](C)O[C@@H](C=C(C)C)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(2-methylprop-1-enyl)oxan-4-yl] acetate?
The InChIKey is HMGFYKYMUILMJC-PFRZNRPLSA-N. The full InChI is InChI=1S/C15H24O5/c1-8(2)7-13-15(20-12(6)17)14(19-11(5)16)9(3)10(4)18-13/h7,9-10,13-15H,1-6H3/t9-,10-,13-,14+,15-/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(2-methylprop-1-enyl)oxan-4-yl] acetate?
[(2S,3S,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(2-methylprop-1-enyl)oxan-4-yl] acetate has a molecular weight of 284.35 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(2-methylprop-1-enyl)oxan-4-yl] acetate is sourced from PubChem (CID 158061820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).