N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide

C25H32F3NO6S — CID 176735055

IUPACN-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCCO[C@@H]1[C@H](OCc2ccccc2)[C@H](NS(=O)(=O)C(F)(F)F)CO[C@@H]1COCc1ccccc1
InChIInChI=1S/C25H32F3NO6S/c1-2-3-14-33-24-22(18-32-15-19-10-6-4-7-11-19)34-17-21(29-36(30,31)25(26,27)28)23(24)35-16-20-12-8-5-9-13-20/h4-13,21-24,29H,2-3,14-18H2,1H3/t21-,22-,23-,24+/m1/s1
InChIKeyLHIWRTMILCXLKL-YCAMKHIRSA-N
MW531.59 g/mol
LogP4.18
Rot. Bonds13

About N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide

N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 176735055) has the molecular formula C25H32F3NO6S and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID176735055
Molecular FormulaC25H32F3NO6S
Molecular Weight531.59 g/mol
Exact Mass531.19
IUPAC NameN-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCCO[C@@H]1[C@H](OCc2ccccc2)[C@H](NS(=O)(=O)C(F)(F)F)CO[C@@H]1COCc1ccccc1
InChIInChI=1S/C25H32F3NO6S/c1-2-3-14-33-24-22(18-32-15-19-10-6-4-7-11-19)34-17-21(29-36(30,31)25(26,27)28)23(24)35-16-20-12-8-5-9-13-20/h4-13,21-24,29H,2-3,14-18H2,1H3/t21-,22-,23-,24+/m1/s1
InChIKeyLHIWRTMILCXLKL-YCAMKHIRSA-N
XLogP4.18
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide (CID 176735055) is N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide is CCCCO[C@@H]1[C@H](OCc2ccccc2)[C@H](NS(=O)(=O)C(F)(F)F)CO[C@@H]1COCc1ccccc1.
What is the InChIKey of N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is LHIWRTMILCXLKL-YCAMKHIRSA-N. The full InChI is InChI=1S/C25H32F3NO6S/c1-2-3-14-33-24-22(18-32-15-19-10-6-4-7-11-19)34-17-21(29-36(30,31)25(26,27)28)23(24)35-16-20-12-8-5-9-13-20/h4-13,21-24,29H,2-3,14-18H2,1H3/t21-,22-,23-,24+/m1/s1.
What are the key properties of N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide?
N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 531.59 g/mol, XLogP of 4.18, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5R,6R)-5-butoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 176735055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).