molecular hydrogen;3,3,3-trifluoro-N-[(2S,3R,4R,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide

C31H36F3NO6 — CID 144963315

IUPACmolecular hydrogen;3,3,3-trifluoro-N-[(2S,3R,4R,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(=O)CC(F)(F)F.[H][H]
InChIInChI=1S/C31H34F3NO6.H2/c1-37-30-27(35-26(36)17-31(32,33)34)29(40-20-24-15-9-4-10-16-24)28(39-19-23-13-7-3-8-14-23)25(41-30)21-38-18-22-11-5-2-6-12-22;/h2-16,25,27-30H,17-21H2,1H3,(H,35,36);1H/t25-,27-,28+,29-,30+;/m1./s1
InChIKeyGQQWOEIKATYPEP-SEIFAXFPSA-N
MW575.62 g/mol
LogP5.43
Rot. Bonds13

About molecular hydrogen;3,3,3-trifluoro-N-[(2S,3R,4R,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide

molecular hydrogen;3,3,3-trifluoro-N-[(2S,3R,4R,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide (PubChem CID 144963315) has the molecular formula C31H36F3NO6 and a molecular weight of 575.62 g/mol. Its IUPAC name is molecular hydrogen;3,3,3-trifluoro-N-[(2S,3R,4R,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide.

Molecular Properties

Compound Namemolecular hydrogen;3,3,3-trifluoro-N-[(2S,3R,4R,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide
PubChem CID144963315
Molecular FormulaC31H36F3NO6
Molecular Weight575.62 g/mol
Exact Mass575.25
IUPAC Namemolecular hydrogen;3,3,3-trifluoro-N-[(2S,3R,4R,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(=O)CC(F)(F)F.[H][H]
InChIInChI=1S/C31H34F3NO6.H2/c1-37-30-27(35-26(36)17-31(32,33)34)29(40-20-24-15-9-4-10-16-24)28(39-19-23-13-7-3-8-14-23)25(41-30)21-38-18-22-11-5-2-6-12-22;/h2-16,25,27-30H,17-21H2,1H3,(H,35,36);1H/t25-,27-,28+,29-,30+;/m1./s1
InChIKeyGQQWOEIKATYPEP-SEIFAXFPSA-N
XLogP5.43
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;3,3,3-trifluoro-N-[(2S,3R,4R,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide?
The IUPAC name of molecular hydrogen;3,3,3-trifluoro-N-[(2S,3R,4R,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide (CID 144963315) is molecular hydrogen;3,3,3-trifluoro-N-[(2S,3R,4R,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide.
What is the SMILES notation for molecular hydrogen;3,3,3-trifluoro-N-[(2S,3R,4R,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide?
The canonical SMILES for molecular hydrogen;3,3,3-trifluoro-N-[(2S,3R,4R,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide is CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(=O)CC(F)(F)F.[H][H].
What is the InChIKey of molecular hydrogen;3,3,3-trifluoro-N-[(2S,3R,4R,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide?
The InChIKey is GQQWOEIKATYPEP-SEIFAXFPSA-N. The full InChI is InChI=1S/C31H34F3NO6.H2/c1-37-30-27(35-26(36)17-31(32,33)34)29(40-20-24-15-9-4-10-16-24)28(39-19-23-13-7-3-8-14-23)25(41-30)21-38-18-22-11-5-2-6-12-22;/h2-16,25,27-30H,17-21H2,1H3,(H,35,36);1H/t25-,27-,28+,29-,30+;/m1./s1.
What are the key properties of molecular hydrogen;3,3,3-trifluoro-N-[(2S,3R,4R,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide?
molecular hydrogen;3,3,3-trifluoro-N-[(2S,3R,4R,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide has a molecular weight of 575.62 g/mol, XLogP of 5.43, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;3,3,3-trifluoro-N-[(2S,3R,4R,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide is sourced from PubChem (CID 144963315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).