tert-butyl (4R)-4-[(3aS,5R,6S,7S,7aR)-3,3-difluoro-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C39H47F2NO9 — CID 53359940

IUPACtert-butyl (4R)-4-[(3aS,5R,6S,7S,7aR)-3,3-difluoro-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C2(O)O[C@@H]3[C@@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@@H]3C2(F)F)COC1(C)C
InChIInChI=1S/C39H47F2NO9/c1-36(2,3)51-35(43)42-30(25-48-37(42,4)5)39(44)38(40,41)34-33(50-39)32(47-23-28-19-13-8-14-20-28)31(46-22-27-17-11-7-12-18-27)29(49-34)24-45-21-26-15-9-6-10-16-26/h6-20,29-34,44H,21-25H2,1-5H3/t29-,30-,31+,32+,33-,34+,39?/m1/s1
InChIKeyFVFVSKABRCLLCG-DUHKYUIUSA-N
MW711.80 g/mol
LogP6.24
Rot. Bonds11

About tert-butyl (4R)-4-[(3aS,5R,6S,7S,7aR)-3,3-difluoro-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(3aS,5R,6S,7S,7aR)-3,3-difluoro-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 53359940) has the molecular formula C39H47F2NO9 and a molecular weight of 711.80 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(3aS,5R,6S,7S,7aR)-3,3-difluoro-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(3aS,5R,6S,7S,7aR)-3,3-difluoro-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID53359940
Molecular FormulaC39H47F2NO9
Molecular Weight711.80 g/mol
Exact Mass711.32
IUPAC Nametert-butyl (4R)-4-[(3aS,5R,6S,7S,7aR)-3,3-difluoro-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C2(O)O[C@@H]3[C@@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@@H]3C2(F)F)COC1(C)C
InChIInChI=1S/C39H47F2NO9/c1-36(2,3)51-35(43)42-30(25-48-37(42,4)5)39(44)38(40,41)34-33(50-39)32(47-23-28-19-13-8-14-20-28)31(46-22-27-17-11-7-12-18-27)29(49-34)24-45-21-26-15-9-6-10-16-26/h6-20,29-34,44H,21-25H2,1-5H3/t29-,30-,31+,32+,33-,34+,39?/m1/s1
InChIKeyFVFVSKABRCLLCG-DUHKYUIUSA-N
XLogP6.24
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.80
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (4R)-4-[(3aS,5R,6S,7S,7aR)-3,3-difluoro-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

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CID 10963615
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CID 11727798
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CID 101153021
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(3aS,5R,6S,7S,7aR)-3,3-difluoro-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(3aS,5R,6S,7S,7aR)-3,3-difluoro-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 53359940) is tert-butyl (4R)-4-[(3aS,5R,6S,7S,7aR)-3,3-difluoro-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(3aS,5R,6S,7S,7aR)-3,3-difluoro-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(3aS,5R,6S,7S,7aR)-3,3-difluoro-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](C2(O)O[C@@H]3[C@@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@@H]3C2(F)F)COC1(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(3aS,5R,6S,7S,7aR)-3,3-difluoro-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is FVFVSKABRCLLCG-DUHKYUIUSA-N. The full InChI is InChI=1S/C39H47F2NO9/c1-36(2,3)51-35(43)42-30(25-48-37(42,4)5)39(44)38(40,41)34-33(50-39)32(47-23-28-19-13-8-14-20-28)31(46-22-27-17-11-7-12-18-27)29(49-34)24-45-21-26-15-9-6-10-16-26/h6-20,29-34,44H,21-25H2,1-5H3/t29-,30-,31+,32+,33-,34+,39?/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(3aS,5R,6S,7S,7aR)-3,3-difluoro-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(3aS,5R,6S,7S,7aR)-3,3-difluoro-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 711.80 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(3aS,5R,6S,7S,7aR)-3,3-difluoro-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 53359940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).