[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(1,1-difluorobut-3-enyl)oxan-2-yl]methyl acetate

C18H24F2O9 — CID 101424470

IUPAC[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(1,1-difluorobut-3-enyl)oxan-2-yl]methyl acetate
SMILESC=CCC(F)(F)[C@H]1[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H24F2O9/c1-6-7-18(19,20)14-16(27-11(4)23)15(26-10(3)22)13(8-25-9(2)21)29-17(14)28-12(5)24/h6,13-17H,1,7-8H2,2-5H3/t13-,14-,15-,16-,17+/m1/s1
InChIKeyQXQKTXYYCULOCY-HHARLNAUSA-N
MW422.38 g/mol
LogP1.53
Rot. Bonds8

About [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(1,1-difluorobut-3-enyl)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(1,1-difluorobut-3-enyl)oxan-2-yl]methyl acetate (PubChem CID 101424470) has the molecular formula C18H24F2O9 and a molecular weight of 422.38 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(1,1-difluorobut-3-enyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(1,1-difluorobut-3-enyl)oxan-2-yl]methyl acetate
PubChem CID101424470
Molecular FormulaC18H24F2O9
Molecular Weight422.38 g/mol
Exact Mass422.14
IUPAC Name[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(1,1-difluorobut-3-enyl)oxan-2-yl]methyl acetate
SMILESC=CCC(F)(F)[C@H]1[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H24F2O9/c1-6-7-18(19,20)14-16(27-11(4)23)15(26-10(3)22)13(8-25-9(2)21)29-17(14)28-12(5)24/h6,13-17H,1,7-8H2,2-5H3/t13-,14-,15-,16-,17+/m1/s1
InChIKeyQXQKTXYYCULOCY-HHARLNAUSA-N
XLogP1.53
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Citronellol, Gly, TFA
CID 91749415
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]-2-methyloxan-3-yl] acetate
CID 87841962
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methyl-6-(4-propoxybut-1-enoxy)oxan-3-yl] acetate
CID 87843964
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)but-1-enoxy]oxan-2-yl]methyl acetate
CID 87913819
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl]methyl acetate
CID 11439341
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate
CID 11824476
(4,5-Diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl)methyl acetate
CID 72962004
[(3R,4S,5S,6R)-4-acetyloxy-5-(1,1-difluorobut-3-enyl)-6-methoxyoxan-3-yl] acetate
CID 101424467
[(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-(1,1-difluorobut-3-enyl)oxan-2-yl]methyl acetate
CID 101424471
[(3R,4S,5S,6S)-4-acetyloxy-5-(1,1-difluorobut-3-enyl)-6-methoxyoxan-3-yl] acetate
CID 101424472
[(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-pent-4-enoxyoxan-3-yl] acetate
CID 58030352
[(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-oct-7-enoxyoxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 58059584

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(1,1-difluorobut-3-enyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(1,1-difluorobut-3-enyl)oxan-2-yl]methyl acetate (CID 101424470) is [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(1,1-difluorobut-3-enyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(1,1-difluorobut-3-enyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(1,1-difluorobut-3-enyl)oxan-2-yl]methyl acetate is C=CCC(F)(F)[C@H]1[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(1,1-difluorobut-3-enyl)oxan-2-yl]methyl acetate?
The InChIKey is QXQKTXYYCULOCY-HHARLNAUSA-N. The full InChI is InChI=1S/C18H24F2O9/c1-6-7-18(19,20)14-16(27-11(4)23)15(26-10(3)22)13(8-25-9(2)21)29-17(14)28-12(5)24/h6,13-17H,1,7-8H2,2-5H3/t13-,14-,15-,16-,17+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(1,1-difluorobut-3-enyl)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(1,1-difluorobut-3-enyl)oxan-2-yl]methyl acetate has a molecular weight of 422.38 g/mol, XLogP of 1.53, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(1,1-difluorobut-3-enyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 101424470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).