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

C60H92I2N4O10Si — CID 161425543

About (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1S,2S,3S,5R)-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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 161425543) has the molecular formula C60H92I2N4O10Si and a molecular weight of 1311.31 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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1S,2S,3S,5R)-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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 161425543
• Molecular Formula: C60H92I2N4O10Si
• Molecular Weight: 1311.31 g/mol
• Exact Mass: 1310.47
• IUPAC Name: (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: C=CCOc1c(I)cccc1CN1O[C@@H](CO)[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.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
• InChI: InChI=1S/C33H53IN2O5Si.C27H39IN2O5/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;1-6-10-34-25-17(8-7-9-20(25)28)13-30-24(23(16(3)32)22(14-31)35-30)26(33)29-21-12-18-11-19(15(21)2)27(18,4)5/h11-14,20-21,23-24,26-29,37H,1,15-19H2,2-10H3,(H,35,38);6-9,15-16,18-19,21-24,31-32H,1,10-14H2,2-5H3,(H,29,33)/t20-,21-,23+,24-,26-,27-,28+,29-;15-,16-,18+,19-,21-,22-,23+,24-/m00/s1
• InChIKey: VXHRCZZLCQEGRS-JAPBYITRSA-N
• XLogP: 10.06
• TPSA: 171.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.31
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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'}

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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1S,2S,3S,5R)-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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 161425543) is (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxyethyl]-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1S,2S,3S,5R)-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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1S,2S,3S,5R)-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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C=CCOc1c(I)cccc1CN1O[C@@H](CO)[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.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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is VXHRCZZLCQEGRS-JAPBYITRSA-N. The full InChI is InChI=1S/C33H53IN2O5Si.C27H39IN2O5/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;1-6-10-34-25-17(8-7-9-20(25)28)13-30-24(23(16(3)32)22(14-31)35-30)26(33)29-21-12-18-11-19(15(21)2)27(18,4)5/h11-14,20-21,23-24,26-29,37H,1,15-19H2,2-10H3,(H,35,38);6-9,15-16,18-19,21-24,31-32H,1,10-14H2,2-5H3,(H,29,33)/t20-,21-,23+,24-,26-,27-,28+,29-;15-,16-,18+,19-,21-,22-,23+,24-/m00/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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1S,2S,3S,5R)-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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 1311.31 g/mol, XLogP of 10.06, 20 rotatable bonds, 5 hydrogen bond donors, and 12 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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-iodo-2-prop-2-enoxyphenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 161425543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).