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

C28H30F3NO6S — CID 165180207

IUPACN-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(N[C@@H]1CO[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C28H30F3NO6S/c29-28(30,31)39(33,34)32-24-19-36-25(20-35-16-21-10-4-1-5-11-21)27(38-18-23-14-8-3-9-15-23)26(24)37-17-22-12-6-2-7-13-22/h1-15,24-27,32H,16-20H2/t24-,25-,26-,27+/m1/s1
InChIKeySMHAIBJZQBQBHB-CWTOASCOSA-N
MW565.61 g/mol
LogP4.58
Rot. Bonds12

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

N-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 165180207) has the molecular formula C28H30F3NO6S and a molecular weight of 565.61 g/mol. Its IUPAC name is N-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID165180207
Molecular FormulaC28H30F3NO6S
Molecular Weight565.61 g/mol
Exact Mass565.17
IUPAC NameN-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(N[C@@H]1CO[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C28H30F3NO6S/c29-28(30,31)39(33,34)32-24-19-36-25(20-35-16-21-10-4-1-5-11-21)27(38-18-23-14-8-3-9-15-23)26(24)37-17-22-12-6-2-7-13-22/h1-15,24-27,32H,16-20H2/t24-,25-,26-,27+/m1/s1
InChIKeySMHAIBJZQBQBHB-CWTOASCOSA-N
XLogP4.58
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.61
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide (CID 165180207) is N-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(N[C@@H]1CO[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(F)(F)F.
What is the InChIKey of N-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is SMHAIBJZQBQBHB-CWTOASCOSA-N. The full InChI is InChI=1S/C28H30F3NO6S/c29-28(30,31)39(33,34)32-24-19-36-25(20-35-16-21-10-4-1-5-11-21)27(38-18-23-14-8-3-9-15-23)26(24)37-17-22-12-6-2-7-13-22/h1-15,24-27,32H,16-20H2/t24-,25-,26-,27+/m1/s1.
What are the key properties of N-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide?
N-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 565.61 g/mol, XLogP of 4.58, 12 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)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 165180207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).