[(2R,3R,4S,5R,6R)-6-[(E)-4-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate

C27H26F12O12 — CID 91749423

IUPAC[(2R,3R,4S,5R,6R)-6-[(E)-4-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESCC1=CC(=O)CC(C)(C)[C@]1(O)/C=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/C27H26F12O12/c1-10-7-12(40)8-22(3,4)23(10,45)6-5-11(2)47-17-16(51-21(44)27(37,38)39)15(50-20(43)26(34,35)36)14(49-19(42)25(31,32)33)13(48-17)9-46-18(41)24(28,29)30/h5-7,11,13-17,45H,8-9H2,1-4H3/b6-5+/t11?,13-,14-,15+,16-,17-,23+/m1/s1
InChIKeyRLAMSVSKZSJPFN-CRHPHHALSA-N
MW770.47 g/mol
LogP3.88
Rot. Bonds9

About [(2R,3R,4S,5R,6R)-6-[(E)-4-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate

[(2R,3R,4S,5R,6R)-6-[(E)-4-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 91749423) has the molecular formula C27H26F12O12 and a molecular weight of 770.47 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(E)-4-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxy-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,6R)-6-[(E)-4-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
PubChem CID91749423
Molecular FormulaC27H26F12O12
Molecular Weight770.47 g/mol
Exact Mass770.12
IUPAC Name[(2R,3R,4S,5R,6R)-6-[(E)-4-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESCC1=CC(=O)CC(C)(C)[C@]1(O)/C=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/C27H26F12O12/c1-10-7-12(40)8-22(3,4)23(10,45)6-5-11(2)47-17-16(51-21(44)27(37,38)39)15(50-20(43)26(34,35)36)14(49-19(42)25(31,32)33)13(48-17)9-46-18(41)24(28,29)30/h5-7,11,13-17,45H,8-9H2,1-4H3/b6-5+/t11?,13-,14-,15+,16-,17-,23+/m1/s1
InChIKeyRLAMSVSKZSJPFN-CRHPHHALSA-N
XLogP3.88
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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,6R)-6-[(E)-4-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[(E)-4-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxy-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,6R)-6-[(E)-4-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate (CID 91749423) is [(2R,3R,4S,5R,6R)-6-[(E)-4-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxy-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,6R)-6-[(E)-4-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxy-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,6R)-6-[(E)-4-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate is CC1=CC(=O)CC(C)(C)[C@]1(O)/C=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,6R)-6-[(E)-4-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is RLAMSVSKZSJPFN-CRHPHHALSA-N. The full InChI is InChI=1S/C27H26F12O12/c1-10-7-12(40)8-22(3,4)23(10,45)6-5-11(2)47-17-16(51-21(44)27(37,38)39)15(50-20(43)26(34,35)36)14(49-19(42)25(31,32)33)13(48-17)9-46-18(41)24(28,29)30/h5-7,11,13-17,45H,8-9H2,1-4H3/b6-5+/t11?,13-,14-,15+,16-,17-,23+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[(E)-4-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?
[(2R,3R,4S,5R,6R)-6-[(E)-4-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 770.47 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-[(E)-4-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxy-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91749423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).