tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,3R)-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]oxolan-2-yl]-1,3-oxazolidine-3-carboxylate

C32H46N2O7 — CID 57163966

IUPACtert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,3R)-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]oxolan-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@@H]1CCO[C@H]1[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C32H46N2O7/c1-20-25(22-15-11-8-12-16-22)39-29(36)33(20)28(35)23-17-18-38-26(23)27-24(19-21-13-9-7-10-14-21)34(32(5,6)40-27)30(37)41-31(2,3)4/h8,11-12,15-16,20-21,23-27H,7,9-10,13-14,17-19H2,1-6H3/t20-,23-,24+,25-,26-,27-/m1/s1
InChIKeyLVJVMMZWJRWSKJ-DKJJERJISA-N
MW570.73 g/mol
LogP6.21
Rot. Bonds5

About tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,3R)-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]oxolan-2-yl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,3R)-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]oxolan-2-yl]-1,3-oxazolidine-3-carboxylate (PubChem CID 57163966) has the molecular formula C32H46N2O7 and a molecular weight of 570.73 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,3R)-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]oxolan-2-yl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,3R)-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]oxolan-2-yl]-1,3-oxazolidine-3-carboxylate
PubChem CID57163966
Molecular FormulaC32H46N2O7
Molecular Weight570.73 g/mol
Exact Mass570.33
IUPAC Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,3R)-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]oxolan-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@@H]1CCO[C@H]1[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C32H46N2O7/c1-20-25(22-15-11-8-12-16-22)39-29(36)33(20)28(35)23-17-18-38-26(23)27-24(19-21-13-9-7-10-14-21)34(32(5,6)40-27)30(37)41-31(2,3)4/h8,11-12,15-16,20-21,23-27H,7,9-10,13-14,17-19H2,1-6H3/t20-,23-,24+,25-,26-,27-/m1/s1
InChIKeyLVJVMMZWJRWSKJ-DKJJERJISA-N
XLogP6.21
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,3R)-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]oxolan-2-yl]-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,3R)-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]oxolan-2-yl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,3R)-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]oxolan-2-yl]-1,3-oxazolidine-3-carboxylate (CID 57163966) is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,3R)-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]oxolan-2-yl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,3R)-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]oxolan-2-yl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,3R)-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]oxolan-2-yl]-1,3-oxazolidine-3-carboxylate is C[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@@H]1CCO[C@H]1[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1.
What is the InChIKey of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,3R)-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]oxolan-2-yl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is LVJVMMZWJRWSKJ-DKJJERJISA-N. The full InChI is InChI=1S/C32H46N2O7/c1-20-25(22-15-11-8-12-16-22)39-29(36)33(20)28(35)23-17-18-38-26(23)27-24(19-21-13-9-7-10-14-21)34(32(5,6)40-27)30(37)41-31(2,3)4/h8,11-12,15-16,20-21,23-27H,7,9-10,13-14,17-19H2,1-6H3/t20-,23-,24+,25-,26-,27-/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,3R)-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]oxolan-2-yl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,3R)-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]oxolan-2-yl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 570.73 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,3R)-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]oxolan-2-yl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 57163966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).