[(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate

C24H24F12O10 — CID 91747060

IUPAC[(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESC=CC(C)(CCC=C(C)C)O[C@@H]1O[C@H](COC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C24H24F12O10/c1-5-20(4,8-6-7-10(2)3)46-15-14(45-19(40)24(34,35)36)13(44-18(39)23(31,32)33)12(43-17(38)22(28,29)30)11(42-15)9-41-16(37)21(25,26)27/h5,7,11-15H,1,6,8-9H2,2-4H3/t11-,12-,13+,14-,15+,20?/m1/s1
InChIKeyPXNCKBQISHIDRF-KGYXCFSUSA-N
MW700.42 g/mol
LogP4.95
Rot. Bonds11

About [(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate

[(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 91747060) has the molecular formula C24H24F12O10 and a molecular weight of 700.42 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
PubChem CID91747060
Molecular FormulaC24H24F12O10
Molecular Weight700.42 g/mol
Exact Mass700.12
IUPAC Name[(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESC=CC(C)(CCC=C(C)C)O[C@@H]1O[C@H](COC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C24H24F12O10/c1-5-20(4,8-6-7-10(2)3)46-15-14(45-19(40)24(34,35)36)13(44-18(39)23(31,32)33)12(43-17(38)22(28,29)30)11(42-15)9-41-16(37)21(25,26)27/h5,7,11-15H,1,6,8-9H2,2-4H3/t11-,12-,13+,14-,15+,20?/m1/s1
InChIKeyPXNCKBQISHIDRF-KGYXCFSUSA-N
XLogP4.95
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.42
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate with MolForge

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Related Compounds

alpha-terpineyl beta-D-glucopyranoside, TFA
CID 526745
(Z)-Linalol furanoxide beta-D-glucopyranoside, TFA
CID 6428167
(E)-Linalol furanoxide beta-D-glucopyranoside, TFA
CID 6428168
Linalool oxide (pyranoid), cis, beta-D-glucopyranoside, TFA
CID 6428169
Linalool oxide (pyranoid), trans, beta-D-glucopyranoside, TFA
CID 6428170
Linalool oxide (furanoid) beta-D-glucopyranoside, TFA
CID 6428286
(S)-Linalol rutinoside, TFA
CID 91748587
3-Oxo-alpha-ionol, Gly, TFA
CID 91749412
Citronellol, Gly, TFA
CID 91749415
geranyl beta-D-glucopyranoside, TFA
CID 91749416
geranyl 6-O-(alpha-L-rhamonopyranosyl)-beta-D-glucopyranoside, TFA
CID 91749417
Linalool, Gly, TFA
CID 91749418

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate (CID 91747060) is [(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate is C=CC(C)(CCC=C(C)C)O[C@@H]1O[C@H](COC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@H]1OC(=O)C(F)(F)F.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is PXNCKBQISHIDRF-KGYXCFSUSA-N. The full InChI is InChI=1S/C24H24F12O10/c1-5-20(4,8-6-7-10(2)3)46-15-14(45-19(40)24(34,35)36)13(44-18(39)23(31,32)33)12(43-17(38)22(28,29)30)11(42-15)9-41-16(37)21(25,26)27/h5,7,11-15H,1,6,8-9H2,2-4H3/t11-,12-,13+,14-,15+,20?/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?
[(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 700.42 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91747060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).