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

C24H38INO4Si — CID 58593151

IUPAC(3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESCCCC[Si](O[C@H](C)[C@@H]1ON(Cc2ccc(I)cc2)[C@H]2C(=O)OC[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C24H38INO4Si/c1-7-8-13-31(16(2)3,17(4)5)30-18(6)23-21-15-28-24(27)22(21)26(29-23)14-19-9-11-20(25)12-10-19/h9-12,16-18,21-23H,7-8,13-15H2,1-6H3/t18-,21-,22-,23+/m1/s1
InChIKeyCZTFRBBUBAVSGU-HWHRFOGPSA-N
MW559.56 g/mol
LogP5.92
Rot. Bonds10

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

(3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (PubChem CID 58593151) has the molecular formula C24H38INO4Si and a molecular weight of 559.56 g/mol. Its IUPAC name is (3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.

Molecular Properties

Compound Name(3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
PubChem CID58593151
Molecular FormulaC24H38INO4Si
Molecular Weight559.56 g/mol
Exact Mass559.16
IUPAC Name(3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESCCCC[Si](O[C@H](C)[C@@H]1ON(Cc2ccc(I)cc2)[C@H]2C(=O)OC[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C24H38INO4Si/c1-7-8-13-31(16(2)3,17(4)5)30-18(6)23-21-15-28-24(27)22(21)26(29-23)14-19-9-11-20(25)12-10-19/h9-12,16-18,21-23H,7-8,13-15H2,1-6H3/t18-,21-,22-,23+/m1/s1
InChIKeyCZTFRBBUBAVSGU-HWHRFOGPSA-N
XLogP5.92
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.56
LogP ≤ 55.92
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,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The IUPAC name of (3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (CID 58593151) is (3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)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,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The canonical SMILES for (3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is CCCC[Si](O[C@H](C)[C@@H]1ON(Cc2ccc(I)cc2)[C@H]2C(=O)OC[C@@H]12)(C(C)C)C(C)C.
What is the InChIKey of (3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The InChIKey is CZTFRBBUBAVSGU-HWHRFOGPSA-N. The full InChI is InChI=1S/C24H38INO4Si/c1-7-8-13-31(16(2)3,17(4)5)30-18(6)23-21-15-28-24(27)22(21)26(29-23)14-19-9-11-20(25)12-10-19/h9-12,16-18,21-23H,7-8,13-15H2,1-6H3/t18-,21-,22-,23+/m1/s1.
What are the key properties of (3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
(3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one has a molecular weight of 559.56 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-3-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is sourced from PubChem (CID 58593151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).