6-O-benzyl 6-O'-tert-butyl (2R,3aR,6S,6aS)-4-oxo-2-phenylmethoxy-6a-(phenylselanylmethyl)-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6,6-dicarboxylate

C33H35NO7Se — CID 58773519

IUPAC6-O-benzyl 6-O'-tert-butyl (2R,3aR,6S,6aS)-4-oxo-2-phenylmethoxy-6a-(phenylselanylmethyl)-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6,6-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C(=O)OCc2ccccc2)NC(=O)[C@@H]2C[C@H](OCc3ccccc3)O[C@@]21C[Se]c1ccccc1
InChIInChI=1S/C33H35NO7Se/c1-31(2,3)41-30(37)33(29(36)39-21-24-15-9-5-10-16-24)32(22-42-25-17-11-6-12-18-25)26(28(35)34-33)19-27(40-32)38-20-23-13-7-4-8-14-23/h4-18,26-27H,19-22H2,1-3H3,(H,34,35)/t26-,27+,32-,33-/m0/s1
InChIKeyPPBHLXOZZSJFNZ-AKNLYBCOSA-N
MW636.60 g/mol
LogP3.71
Rot. Bonds10

About 6-O-benzyl 6-O'-tert-butyl (2R,3aR,6S,6aS)-4-oxo-2-phenylmethoxy-6a-(phenylselanylmethyl)-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6,6-dicarboxylate

6-O-benzyl 6-O'-tert-butyl (2R,3aR,6S,6aS)-4-oxo-2-phenylmethoxy-6a-(phenylselanylmethyl)-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6,6-dicarboxylate (PubChem CID 58773519) has the molecular formula C33H35NO7Se and a molecular weight of 636.60 g/mol. Its IUPAC name is 6-O-benzyl 6-O'-tert-butyl (2R,3aR,6S,6aS)-4-oxo-2-phenylmethoxy-6a-(phenylselanylmethyl)-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6,6-dicarboxylate.

Molecular Properties

Compound Name6-O-benzyl 6-O'-tert-butyl (2R,3aR,6S,6aS)-4-oxo-2-phenylmethoxy-6a-(phenylselanylmethyl)-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6,6-dicarboxylate
PubChem CID58773519
Molecular FormulaC33H35NO7Se
Molecular Weight636.60 g/mol
Exact Mass637.16
IUPAC Name6-O-benzyl 6-O'-tert-butyl (2R,3aR,6S,6aS)-4-oxo-2-phenylmethoxy-6a-(phenylselanylmethyl)-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6,6-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C(=O)OCc2ccccc2)NC(=O)[C@@H]2C[C@H](OCc3ccccc3)O[C@@]21C[Se]c1ccccc1
InChIInChI=1S/C33H35NO7Se/c1-31(2,3)41-30(37)33(29(36)39-21-24-15-9-5-10-16-24)32(22-42-25-17-11-6-12-18-25)26(28(35)34-33)19-27(40-32)38-20-23-13-7-4-8-14-23/h4-18,26-27H,19-22H2,1-3H3,(H,34,35)/t26-,27+,32-,33-/m0/s1
InChIKeyPPBHLXOZZSJFNZ-AKNLYBCOSA-N
XLogP3.71
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.60
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-O-benzyl 6-O'-tert-butyl (2R,3aR,6S,6aS)-4-oxo-2-phenylmethoxy-6a-(phenylselanylmethyl)-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 6-O'-tert-butyl (2R,3aR,6S,6aS)-4-oxo-2-phenylmethoxy-6a-(phenylselanylmethyl)-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6,6-dicarboxylate?
The IUPAC name of 6-O-benzyl 6-O'-tert-butyl (2R,3aR,6S,6aS)-4-oxo-2-phenylmethoxy-6a-(phenylselanylmethyl)-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6,6-dicarboxylate (CID 58773519) is 6-O-benzyl 6-O'-tert-butyl (2R,3aR,6S,6aS)-4-oxo-2-phenylmethoxy-6a-(phenylselanylmethyl)-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6,6-dicarboxylate.
What is the SMILES notation for 6-O-benzyl 6-O'-tert-butyl (2R,3aR,6S,6aS)-4-oxo-2-phenylmethoxy-6a-(phenylselanylmethyl)-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6,6-dicarboxylate?
The canonical SMILES for 6-O-benzyl 6-O'-tert-butyl (2R,3aR,6S,6aS)-4-oxo-2-phenylmethoxy-6a-(phenylselanylmethyl)-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6,6-dicarboxylate is CC(C)(C)OC(=O)[C@]1(C(=O)OCc2ccccc2)NC(=O)[C@@H]2C[C@H](OCc3ccccc3)O[C@@]21C[Se]c1ccccc1.
What is the InChIKey of 6-O-benzyl 6-O'-tert-butyl (2R,3aR,6S,6aS)-4-oxo-2-phenylmethoxy-6a-(phenylselanylmethyl)-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6,6-dicarboxylate?
The InChIKey is PPBHLXOZZSJFNZ-AKNLYBCOSA-N. The full InChI is InChI=1S/C33H35NO7Se/c1-31(2,3)41-30(37)33(29(36)39-21-24-15-9-5-10-16-24)32(22-42-25-17-11-6-12-18-25)26(28(35)34-33)19-27(40-32)38-20-23-13-7-4-8-14-23/h4-18,26-27H,19-22H2,1-3H3,(H,34,35)/t26-,27+,32-,33-/m0/s1.
What are the key properties of 6-O-benzyl 6-O'-tert-butyl (2R,3aR,6S,6aS)-4-oxo-2-phenylmethoxy-6a-(phenylselanylmethyl)-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6,6-dicarboxylate?
6-O-benzyl 6-O'-tert-butyl (2R,3aR,6S,6aS)-4-oxo-2-phenylmethoxy-6a-(phenylselanylmethyl)-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6,6-dicarboxylate has a molecular weight of 636.60 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 6-O'-tert-butyl (2R,3aR,6S,6aS)-4-oxo-2-phenylmethoxy-6a-(phenylselanylmethyl)-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6,6-dicarboxylate is sourced from PubChem (CID 58773519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).