ethyl (3S,3aR,6R,6aS)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate

C32H37NO6Si — CID 11135473

IUPACethyl (3S,3aR,6R,6aS)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2ON1Cc1ccccc1
InChIInChI=1S/C32H37NO6Si/c1-5-36-31(35)28-27-29(39-33(28)21-23-15-9-6-10-16-23)26(38-30(27)34)22-37-40(32(2,3)4,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,26-29H,5,21-22H2,1-4H3/t26-,27-,28+,29-/m1/s1
InChIKeyRFAQHYRQQHNEBC-OVHUPFAXSA-N
MW559.74 g/mol
LogP3.85
Rot. Bonds9

About ethyl (3S,3aR,6R,6aS)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate

ethyl (3S,3aR,6R,6aS)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate (PubChem CID 11135473) has the molecular formula C32H37NO6Si and a molecular weight of 559.74 g/mol. Its IUPAC name is ethyl (3S,3aR,6R,6aS)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3aR,6R,6aS)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate
PubChem CID11135473
Molecular FormulaC32H37NO6Si
Molecular Weight559.74 g/mol
Exact Mass559.24
IUPAC Nameethyl (3S,3aR,6R,6aS)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2ON1Cc1ccccc1
InChIInChI=1S/C32H37NO6Si/c1-5-36-31(35)28-27-29(39-33(28)21-23-15-9-6-10-16-23)26(38-30(27)34)22-37-40(32(2,3)4,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,26-29H,5,21-22H2,1-4H3/t26-,27-,28+,29-/m1/s1
InChIKeyRFAQHYRQQHNEBC-OVHUPFAXSA-N
XLogP3.85
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.74
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (3S,3aR,6R,6aS)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3aR,6R,6aS)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate?
The IUPAC name of ethyl (3S,3aR,6R,6aS)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate (CID 11135473) is ethyl (3S,3aR,6R,6aS)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate.
What is the SMILES notation for ethyl (3S,3aR,6R,6aS)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate?
The canonical SMILES for ethyl (3S,3aR,6R,6aS)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2ON1Cc1ccccc1.
What is the InChIKey of ethyl (3S,3aR,6R,6aS)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate?
The InChIKey is RFAQHYRQQHNEBC-OVHUPFAXSA-N. The full InChI is InChI=1S/C32H37NO6Si/c1-5-36-31(35)28-27-29(39-33(28)21-23-15-9-6-10-16-23)26(38-30(27)34)22-37-40(32(2,3)4,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,26-29H,5,21-22H2,1-4H3/t26-,27-,28+,29-/m1/s1.
What are the key properties of ethyl (3S,3aR,6R,6aS)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate?
ethyl (3S,3aR,6R,6aS)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate has a molecular weight of 559.74 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,3aR,6R,6aS)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 11135473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).