tert-butyl (4R)-2,2-dimethyl-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]-1,3-oxazolidine-3-carboxylate

C46H55NO9 — CID 11007204

IUPACtert-butyl (4R)-2,2-dimethyl-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C(=O)C[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)COC1(C)C
InChIInChI=1S/C46H55NO9/c1-45(2,3)56-44(49)47-37(31-54-46(47,4)5)38(48)26-39-41(51-28-34-20-12-7-13-21-34)43(53-30-36-24-16-9-17-25-36)42(52-29-35-22-14-8-15-23-35)40(55-39)32-50-27-33-18-10-6-11-19-33/h6-25,37,39-43H,26-32H2,1-5H3/t37-,39-,40-,41+,42+,43-/m1/s1
InChIKeyRPNBXSBDNGQODM-PCTNHWSJSA-N
MW765.94 g/mol
LogP8.06
Rot. Bonds16

About tert-butyl (4R)-2,2-dimethyl-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-2,2-dimethyl-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 11007204) has the molecular formula C46H55NO9 and a molecular weight of 765.94 g/mol. Its IUPAC name is tert-butyl (4R)-2,2-dimethyl-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2,2-dimethyl-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]-1,3-oxazolidine-3-carboxylate
PubChem CID11007204
Molecular FormulaC46H55NO9
Molecular Weight765.94 g/mol
Exact Mass765.39
IUPAC Nametert-butyl (4R)-2,2-dimethyl-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C(=O)C[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)COC1(C)C
InChIInChI=1S/C46H55NO9/c1-45(2,3)56-44(49)47-37(31-54-46(47,4)5)38(48)26-39-41(51-28-34-20-12-7-13-21-34)43(53-30-36-24-16-9-17-25-36)42(52-29-35-22-14-8-15-23-35)40(55-39)32-50-27-33-18-10-6-11-19-33/h6-25,37,39-43H,26-32H2,1-5H3/t37-,39-,40-,41+,42+,43-/m1/s1
InChIKeyRPNBXSBDNGQODM-PCTNHWSJSA-N
XLogP8.06
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.94
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (4R)-2,2-dimethyl-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]-1,3-oxazolidine-3-carboxylate (CID 11007204) is tert-butyl (4R)-2,2-dimethyl-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2,2-dimethyl-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-2,2-dimethyl-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](C(=O)C[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)COC1(C)C.
What is the InChIKey of tert-butyl (4R)-2,2-dimethyl-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is RPNBXSBDNGQODM-PCTNHWSJSA-N. The full InChI is InChI=1S/C46H55NO9/c1-45(2,3)56-44(49)47-37(31-54-46(47,4)5)38(48)26-39-41(51-28-34-20-12-7-13-21-34)43(53-30-36-24-16-9-17-25-36)42(52-29-35-22-14-8-15-23-35)40(55-39)32-50-27-33-18-10-6-11-19-33/h6-25,37,39-43H,26-32H2,1-5H3/t37-,39-,40-,41+,42+,43-/m1/s1.
What are the key properties of tert-butyl (4R)-2,2-dimethyl-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-2,2-dimethyl-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 765.94 g/mol, XLogP of 8.06, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2,2-dimethyl-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11007204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).