(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C33H53IN2O5Si — CID 58419851

IUPAC(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESC=CCOc1c(I)cccc1CN1O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C33H53IN2O5Si/c1-11-15-39-30-22(13-12-14-25(30)34)18-36-29(31(38)35-26-17-23-16-24(20(26)2)33(23,7)8)28(21(3)37)27(41-36)19-40-42(9,10)32(4,5)6/h11-14,20-21,23-24,26-29,37H,1,15-19H2,2-10H3,(H,35,38)/t20-,21-,23-,24+,26-,27-,28+,29-/m0/s1
InChIKeyHWZVTHYSBJFWAS-ZGJQDCOJSA-N
MW712.79 g/mol
LogP6.55
Rot. Bonds11

About (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58419851) has the molecular formula C33H53IN2O5Si and a molecular weight of 712.79 g/mol. Its IUPAC name is (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58419851
Molecular FormulaC33H53IN2O5Si
Molecular Weight712.79 g/mol
Exact Mass712.28
IUPAC Name(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESC=CCOc1c(I)cccc1CN1O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C33H53IN2O5Si/c1-11-15-39-30-22(13-12-14-25(30)34)18-36-29(31(38)35-26-17-23-16-24(20(26)2)33(23,7)8)28(21(3)37)27(41-36)19-40-42(9,10)32(4,5)6/h11-14,20-21,23-24,26-29,37H,1,15-19H2,2-10H3,(H,35,38)/t20-,21-,23-,24+,26-,27-,28+,29-/m0/s1
InChIKeyHWZVTHYSBJFWAS-ZGJQDCOJSA-N
XLogP6.55
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.79
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58419851) is (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C=CCOc1c(I)cccc1CN1O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C.
What is the InChIKey of (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is HWZVTHYSBJFWAS-ZGJQDCOJSA-N. The full InChI is InChI=1S/C33H53IN2O5Si/c1-11-15-39-30-22(13-12-14-25(30)34)18-36-29(31(38)35-26-17-23-16-24(20(26)2)33(23,7)8)28(21(3)37)27(41-36)19-40-42(9,10)32(4,5)6/h11-14,20-21,23-24,26-29,37H,1,15-19H2,2-10H3,(H,35,38)/t20-,21-,23-,24+,26-,27-,28+,29-/m0/s1.
What are the key properties of (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 712.79 g/mol, XLogP of 6.55, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58419851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).