[(3R,4S,5S,6S)-4-acetyloxy-5-(1,1-difluorobut-3-enyl)-6-methoxyoxan-3-yl] acetate

C14H20F2O6 — CID 101424472

IUPAC[(3R,4S,5S,6S)-4-acetyloxy-5-(1,1-difluorobut-3-enyl)-6-methoxyoxan-3-yl] acetate
SMILESC=CCC(F)(F)[C@@H]1[C@@H](OC)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H20F2O6/c1-5-6-14(15,16)11-12(22-9(3)18)10(21-8(2)17)7-20-13(11)19-4/h5,10-13H,1,6-7H2,2-4H3/t10-,11+,12-,13+/m1/s1
InChIKeyZYAAHYVSJJQLBK-XQHKEYJVSA-N
MW322.30 g/mol
LogP1.68
Rot. Bonds6

About [(3R,4S,5S,6S)-4-acetyloxy-5-(1,1-difluorobut-3-enyl)-6-methoxyoxan-3-yl] acetate

[(3R,4S,5S,6S)-4-acetyloxy-5-(1,1-difluorobut-3-enyl)-6-methoxyoxan-3-yl] acetate (PubChem CID 101424472) has the molecular formula C14H20F2O6 and a molecular weight of 322.30 g/mol. Its IUPAC name is [(3R,4S,5S,6S)-4-acetyloxy-5-(1,1-difluorobut-3-enyl)-6-methoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S,6S)-4-acetyloxy-5-(1,1-difluorobut-3-enyl)-6-methoxyoxan-3-yl] acetate
PubChem CID101424472
Molecular FormulaC14H20F2O6
Molecular Weight322.30 g/mol
Exact Mass322.12
IUPAC Name[(3R,4S,5S,6S)-4-acetyloxy-5-(1,1-difluorobut-3-enyl)-6-methoxyoxan-3-yl] acetate
SMILESC=CCC(F)(F)[C@@H]1[C@@H](OC)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H20F2O6/c1-5-6-14(15,16)11-12(22-9(3)18)10(21-8(2)17)7-20-13(11)19-4/h5,10-13H,1,6-7H2,2-4H3/t10-,11+,12-,13+/m1/s1
InChIKeyZYAAHYVSJJQLBK-XQHKEYJVSA-N
XLogP1.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 51.68
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 [(3R,4S,5S,6S)-4-acetyloxy-5-(1,1-difluorobut-3-enyl)-6-methoxyoxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5S,6S)-4-acetyloxy-5-(1,1-difluorobut-3-enyl)-6-methoxyoxan-3-yl] acetate (CID 101424472) is [(3R,4S,5S,6S)-4-acetyloxy-5-(1,1-difluorobut-3-enyl)-6-methoxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5S,6S)-4-acetyloxy-5-(1,1-difluorobut-3-enyl)-6-methoxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5S,6S)-4-acetyloxy-5-(1,1-difluorobut-3-enyl)-6-methoxyoxan-3-yl] acetate is C=CCC(F)(F)[C@@H]1[C@@H](OC)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5S,6S)-4-acetyloxy-5-(1,1-difluorobut-3-enyl)-6-methoxyoxan-3-yl] acetate?
The InChIKey is ZYAAHYVSJJQLBK-XQHKEYJVSA-N. The full InChI is InChI=1S/C14H20F2O6/c1-5-6-14(15,16)11-12(22-9(3)18)10(21-8(2)17)7-20-13(11)19-4/h5,10-13H,1,6-7H2,2-4H3/t10-,11+,12-,13+/m1/s1.
What are the key properties of [(3R,4S,5S,6S)-4-acetyloxy-5-(1,1-difluorobut-3-enyl)-6-methoxyoxan-3-yl] acetate?
[(3R,4S,5S,6S)-4-acetyloxy-5-(1,1-difluorobut-3-enyl)-6-methoxyoxan-3-yl] acetate has a molecular weight of 322.30 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6S)-4-acetyloxy-5-(1,1-difluorobut-3-enyl)-6-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 101424472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).