(3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one

C20H30INO4Si — CID 58593285

IUPAC(3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1ON(Cc2ccc(I)cc2)[C@@H]2C(=O)OC[C@H]12
InChIInChI=1S/C20H30INO4Si/c1-13(26-27(5,6)20(2,3)4)18-16-12-24-19(23)17(16)22(25-18)11-14-7-9-15(21)10-8-14/h7-10,13,16-18H,11-12H2,1-6H3/t13-,16-,17-,18-/m0/s1
InChIKeyMKHUDYNRKIVUQD-MGHWNKPDSA-N
MW503.45 g/mol
LogP4.36
Rot. Bonds5

About (3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one

(3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (PubChem CID 58593285) has the molecular formula C20H30INO4Si and a molecular weight of 503.45 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.

Molecular Properties

Compound Name(3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
PubChem CID58593285
Molecular FormulaC20H30INO4Si
Molecular Weight503.45 g/mol
Exact Mass503.10
IUPAC Name(3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1ON(Cc2ccc(I)cc2)[C@@H]2C(=O)OC[C@H]12
InChIInChI=1S/C20H30INO4Si/c1-13(26-27(5,6)20(2,3)4)18-16-12-24-19(23)17(16)22(25-18)11-14-7-9-15(21)10-8-14/h7-10,13,16-18H,11-12H2,1-6H3/t13-,16-,17-,18-/m0/s1
InChIKeyMKHUDYNRKIVUQD-MGHWNKPDSA-N
XLogP4.36
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The IUPAC name of (3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (CID 58593285) is (3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.
What is the SMILES notation for (3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The canonical SMILES for (3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1ON(Cc2ccc(I)cc2)[C@@H]2C(=O)OC[C@H]12.
What is the InChIKey of (3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The InChIKey is MKHUDYNRKIVUQD-MGHWNKPDSA-N. The full InChI is InChI=1S/C20H30INO4Si/c1-13(26-27(5,6)20(2,3)4)18-16-12-24-19(23)17(16)22(25-18)11-14-7-9-15(21)10-8-14/h7-10,13,16-18H,11-12H2,1-6H3/t13-,16-,17-,18-/m0/s1.
What are the key properties of (3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
(3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one has a molecular weight of 503.45 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is sourced from PubChem (CID 58593285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).