tert-butyl (3aR,6R,6aR)-2,2-dimethyl-4-oxo-6-(trityloxymethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C32H35NO6 — CID 139825780

IUPACtert-butyl (3aR,6R,6aR)-2,2-dimethyl-4-oxo-6-(trityloxymethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H35NO6/c1-30(2,3)39-29(35)33-25(26-27(28(33)34)38-31(4,5)37-26)21-36-32(22-15-9-6-10-16-22,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h6-20,25-27H,21H2,1-5H3/t25-,26-,27-/m1/s1
InChIKeyFMKJBZQFVPYDEP-ZONZVBGPSA-N
MW529.63 g/mol
LogP5.66
Rot. Bonds6

About tert-butyl (3aR,6R,6aR)-2,2-dimethyl-4-oxo-6-(trityloxymethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aR,6R,6aR)-2,2-dimethyl-4-oxo-6-(trityloxymethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 139825780) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is tert-butyl (3aR,6R,6aR)-2,2-dimethyl-4-oxo-6-(trityloxymethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6R,6aR)-2,2-dimethyl-4-oxo-6-(trityloxymethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID139825780
Molecular FormulaC32H35NO6
Molecular Weight529.63 g/mol
Exact Mass529.25
IUPAC Nametert-butyl (3aR,6R,6aR)-2,2-dimethyl-4-oxo-6-(trityloxymethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H35NO6/c1-30(2,3)39-29(35)33-25(26-27(28(33)34)38-31(4,5)37-26)21-36-32(22-15-9-6-10-16-22,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h6-20,25-27H,21H2,1-5H3/t25-,26-,27-/m1/s1
InChIKeyFMKJBZQFVPYDEP-ZONZVBGPSA-N
XLogP5.66
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6R,6aR)-2,2-dimethyl-4-oxo-6-(trityloxymethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,6R,6aR)-2,2-dimethyl-4-oxo-6-(trityloxymethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 139825780) is tert-butyl (3aR,6R,6aR)-2,2-dimethyl-4-oxo-6-(trityloxymethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6R,6aR)-2,2-dimethyl-4-oxo-6-(trityloxymethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,6R,6aR)-2,2-dimethyl-4-oxo-6-(trityloxymethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (3aR,6R,6aR)-2,2-dimethyl-4-oxo-6-(trityloxymethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is FMKJBZQFVPYDEP-ZONZVBGPSA-N. The full InChI is InChI=1S/C32H35NO6/c1-30(2,3)39-29(35)33-25(26-27(28(33)34)38-31(4,5)37-26)21-36-32(22-15-9-6-10-16-22,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h6-20,25-27H,21H2,1-5H3/t25-,26-,27-/m1/s1.
What are the key properties of tert-butyl (3aR,6R,6aR)-2,2-dimethyl-4-oxo-6-(trityloxymethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aR,6R,6aR)-2,2-dimethyl-4-oxo-6-(trityloxymethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 529.63 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6R,6aR)-2,2-dimethyl-4-oxo-6-(trityloxymethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 139825780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).