[(2R,3S,5S)-3-acetyloxy-5-methoxy-3-prop-2-enyloxolan-2-yl]methyl acetate

C13H20O6 — CID 10635885

IUPAC[(2R,3S,5S)-3-acetyloxy-5-methoxy-3-prop-2-enyloxolan-2-yl]methyl acetate
SMILESC=CC[C@]1(OC(C)=O)C[C@@H](OC)O[C@@H]1COC(C)=O
InChIInChI=1S/C13H20O6/c1-5-6-13(19-10(3)15)7-12(16-4)18-11(13)8-17-9(2)14/h5,11-12H,1,6-8H2,2-4H3/t11-,12+,13+/m1/s1
InChIKeyQACSNGHGFRJXRR-AGIUHOORSA-N
MW272.30 g/mol
LogP1.19
Rot. Bonds6

About [(2R,3S,5S)-3-acetyloxy-5-methoxy-3-prop-2-enyloxolan-2-yl]methyl acetate

[(2R,3S,5S)-3-acetyloxy-5-methoxy-3-prop-2-enyloxolan-2-yl]methyl acetate (PubChem CID 10635885) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is [(2R,3S,5S)-3-acetyloxy-5-methoxy-3-prop-2-enyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5S)-3-acetyloxy-5-methoxy-3-prop-2-enyloxolan-2-yl]methyl acetate
PubChem CID10635885
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name[(2R,3S,5S)-3-acetyloxy-5-methoxy-3-prop-2-enyloxolan-2-yl]methyl acetate
SMILESC=CC[C@]1(OC(C)=O)C[C@@H](OC)O[C@@H]1COC(C)=O
InChIInChI=1S/C13H20O6/c1-5-6-13(19-10(3)15)7-12(16-4)18-11(13)8-17-9(2)14/h5,11-12H,1,6-8H2,2-4H3/t11-,12+,13+/m1/s1
InChIKeyQACSNGHGFRJXRR-AGIUHOORSA-N
XLogP1.19
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(2R,3S,5S)-3-acetyloxy-5-methoxy-3-prop-2-enyloxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5S)-3-acetyloxy-5-methoxy-3-prop-2-enyloxolan-2-yl]methyl acetate (CID 10635885) is [(2R,3S,5S)-3-acetyloxy-5-methoxy-3-prop-2-enyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5S)-3-acetyloxy-5-methoxy-3-prop-2-enyloxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5S)-3-acetyloxy-5-methoxy-3-prop-2-enyloxolan-2-yl]methyl acetate is C=CC[C@]1(OC(C)=O)C[C@@H](OC)O[C@@H]1COC(C)=O.
What is the InChIKey of [(2R,3S,5S)-3-acetyloxy-5-methoxy-3-prop-2-enyloxolan-2-yl]methyl acetate?
The InChIKey is QACSNGHGFRJXRR-AGIUHOORSA-N. The full InChI is InChI=1S/C13H20O6/c1-5-6-13(19-10(3)15)7-12(16-4)18-11(13)8-17-9(2)14/h5,11-12H,1,6-8H2,2-4H3/t11-,12+,13+/m1/s1.
What are the key properties of [(2R,3S,5S)-3-acetyloxy-5-methoxy-3-prop-2-enyloxolan-2-yl]methyl acetate?
[(2R,3S,5S)-3-acetyloxy-5-methoxy-3-prop-2-enyloxolan-2-yl]methyl acetate has a molecular weight of 272.30 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-3-acetyloxy-5-methoxy-3-prop-2-enyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 10635885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).