[(2S,3R,4S)-4-amino-4-(2,4-difluorophenyl)-2-(trityloxymethyl)oxolan-3-yl]methanol

C31H29F2NO3 — CID 86707812

IUPAC[(2S,3R,4S)-4-amino-4-(2,4-difluorophenyl)-2-(trityloxymethyl)oxolan-3-yl]methanol
SMILESN[C@@]1(c2ccc(F)cc2F)CO[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1CO
InChIInChI=1S/C31H29F2NO3/c32-25-16-17-26(28(33)18-25)30(34)21-36-29(27(30)19-35)20-37-31(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-18,27,29,35H,19-21,34H2/t27-,29-,30-/m1/s1
InChIKeyAQMRPYFMEBCZKF-MJLPRTPSSA-N
MW501.57 g/mol
LogP5.13
Rot. Bonds8

About [(2S,3R,4S)-4-amino-4-(2,4-difluorophenyl)-2-(trityloxymethyl)oxolan-3-yl]methanol

[(2S,3R,4S)-4-amino-4-(2,4-difluorophenyl)-2-(trityloxymethyl)oxolan-3-yl]methanol (PubChem CID 86707812) has the molecular formula C31H29F2NO3 and a molecular weight of 501.57 g/mol. Its IUPAC name is [(2S,3R,4S)-4-amino-4-(2,4-difluorophenyl)-2-(trityloxymethyl)oxolan-3-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,4S)-4-amino-4-(2,4-difluorophenyl)-2-(trityloxymethyl)oxolan-3-yl]methanol
PubChem CID86707812
Molecular FormulaC31H29F2NO3
Molecular Weight501.57 g/mol
Exact Mass501.21
IUPAC Name[(2S,3R,4S)-4-amino-4-(2,4-difluorophenyl)-2-(trityloxymethyl)oxolan-3-yl]methanol
SMILESN[C@@]1(c2ccc(F)cc2F)CO[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1CO
InChIInChI=1S/C31H29F2NO3/c32-25-16-17-26(28(33)18-25)30(34)21-36-29(27(30)19-35)20-37-31(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-18,27,29,35H,19-21,34H2/t27-,29-,30-/m1/s1
InChIKeyAQMRPYFMEBCZKF-MJLPRTPSSA-N
XLogP5.13
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-4-amino-4-(2,4-difluorophenyl)-2-(trityloxymethyl)oxolan-3-yl]methanol?
The IUPAC name of [(2S,3R,4S)-4-amino-4-(2,4-difluorophenyl)-2-(trityloxymethyl)oxolan-3-yl]methanol (CID 86707812) is [(2S,3R,4S)-4-amino-4-(2,4-difluorophenyl)-2-(trityloxymethyl)oxolan-3-yl]methanol.
What is the SMILES notation for [(2S,3R,4S)-4-amino-4-(2,4-difluorophenyl)-2-(trityloxymethyl)oxolan-3-yl]methanol?
The canonical SMILES for [(2S,3R,4S)-4-amino-4-(2,4-difluorophenyl)-2-(trityloxymethyl)oxolan-3-yl]methanol is N[C@@]1(c2ccc(F)cc2F)CO[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1CO.
What is the InChIKey of [(2S,3R,4S)-4-amino-4-(2,4-difluorophenyl)-2-(trityloxymethyl)oxolan-3-yl]methanol?
The InChIKey is AQMRPYFMEBCZKF-MJLPRTPSSA-N. The full InChI is InChI=1S/C31H29F2NO3/c32-25-16-17-26(28(33)18-25)30(34)21-36-29(27(30)19-35)20-37-31(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-18,27,29,35H,19-21,34H2/t27-,29-,30-/m1/s1.
What are the key properties of [(2S,3R,4S)-4-amino-4-(2,4-difluorophenyl)-2-(trityloxymethyl)oxolan-3-yl]methanol?
[(2S,3R,4S)-4-amino-4-(2,4-difluorophenyl)-2-(trityloxymethyl)oxolan-3-yl]methanol has a molecular weight of 501.57 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-4-amino-4-(2,4-difluorophenyl)-2-(trityloxymethyl)oxolan-3-yl]methanol is sourced from PubChem (CID 86707812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).