[(3R,4S,6R)-3,4,5-trimethyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate

C24H34F3NO7 — CID 58069766

IUPAC[(3R,4S,6R)-3,4,5-trimethyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate
SMILESCC1[C@H](OCCOCCOCCNC(=O)C(F)(F)F)OC(COC(=O)c2ccccc2)[C@H](C)[C@@H]1C
InChIInChI=1S/C24H34F3NO7/c1-16-17(2)20(15-34-21(29)19-7-5-4-6-8-19)35-22(18(16)3)33-14-13-32-12-11-31-10-9-28-23(30)24(25,26)27/h4-8,16-18,20,22H,9-15H2,1-3H3,(H,28,30)/t16-,17+,18?,20?,22+/m0/s1
InChIKeyVVIFGQBMVOHPMW-SEMIMODFSA-N
MW505.53 g/mol
LogP3.20
Rot. Bonds13

About [(3R,4S,6R)-3,4,5-trimethyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate

[(3R,4S,6R)-3,4,5-trimethyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate (PubChem CID 58069766) has the molecular formula C24H34F3NO7 and a molecular weight of 505.53 g/mol. Its IUPAC name is [(3R,4S,6R)-3,4,5-trimethyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3R,4S,6R)-3,4,5-trimethyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate
PubChem CID58069766
Molecular FormulaC24H34F3NO7
Molecular Weight505.53 g/mol
Exact Mass505.23
IUPAC Name[(3R,4S,6R)-3,4,5-trimethyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate
SMILESCC1[C@H](OCCOCCOCCNC(=O)C(F)(F)F)OC(COC(=O)c2ccccc2)[C@H](C)[C@@H]1C
InChIInChI=1S/C24H34F3NO7/c1-16-17(2)20(15-34-21(29)19-7-5-4-6-8-19)35-22(18(16)3)33-14-13-32-12-11-31-10-9-28-23(30)24(25,26)27/h4-8,16-18,20,22H,9-15H2,1-3H3,(H,28,30)/t16-,17+,18?,20?,22+/m0/s1
InChIKeyVVIFGQBMVOHPMW-SEMIMODFSA-N
XLogP3.20
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-3,4,5-trimethyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate?
The IUPAC name of [(3R,4S,6R)-3,4,5-trimethyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate (CID 58069766) is [(3R,4S,6R)-3,4,5-trimethyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3R,4S,6R)-3,4,5-trimethyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate?
The canonical SMILES for [(3R,4S,6R)-3,4,5-trimethyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate is CC1[C@H](OCCOCCOCCNC(=O)C(F)(F)F)OC(COC(=O)c2ccccc2)[C@H](C)[C@@H]1C.
What is the InChIKey of [(3R,4S,6R)-3,4,5-trimethyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate?
The InChIKey is VVIFGQBMVOHPMW-SEMIMODFSA-N. The full InChI is InChI=1S/C24H34F3NO7/c1-16-17(2)20(15-34-21(29)19-7-5-4-6-8-19)35-22(18(16)3)33-14-13-32-12-11-31-10-9-28-23(30)24(25,26)27/h4-8,16-18,20,22H,9-15H2,1-3H3,(H,28,30)/t16-,17+,18?,20?,22+/m0/s1.
What are the key properties of [(3R,4S,6R)-3,4,5-trimethyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate?
[(3R,4S,6R)-3,4,5-trimethyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate has a molecular weight of 505.53 g/mol, XLogP of 3.20, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-3,4,5-trimethyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 58069766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).