tert-butyl (3aS,4S,6R,6aR)-4-ethenyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C34H39NO5 — CID 139825775

IUPACtert-butyl (3aS,4S,6R,6aR)-4-ethenyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESC=C[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C34H39NO5/c1-7-27-29-30(39-33(5,6)38-29)28(35(27)31(36)40-32(2,3)4)23-37-34(24-17-11-8-12-18-24,25-19-13-9-14-20-25)26-21-15-10-16-22-26/h7-22,27-30H,1,23H2,2-6H3/t27-,28+,29-,30+/m0/s1
InChIKeyIUGAJMLELTZLHM-RRGQHJHPSA-N
MW541.69 g/mol
LogP6.69
Rot. Bonds7

About tert-butyl (3aS,4S,6R,6aR)-4-ethenyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aS,4S,6R,6aR)-4-ethenyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 139825775) has the molecular formula C34H39NO5 and a molecular weight of 541.69 g/mol. Its IUPAC name is tert-butyl (3aS,4S,6R,6aR)-4-ethenyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4S,6R,6aR)-4-ethenyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID139825775
Molecular FormulaC34H39NO5
Molecular Weight541.69 g/mol
Exact Mass541.28
IUPAC Nametert-butyl (3aS,4S,6R,6aR)-4-ethenyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESC=C[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C34H39NO5/c1-7-27-29-30(39-33(5,6)38-29)28(35(27)31(36)40-32(2,3)4)23-37-34(24-17-11-8-12-18-24,25-19-13-9-14-20-25)26-21-15-10-16-22-26/h7-22,27-30H,1,23H2,2-6H3/t27-,28+,29-,30+/m0/s1
InChIKeyIUGAJMLELTZLHM-RRGQHJHPSA-N
XLogP6.69
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4S,6R,6aR)-4-ethenyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,4S,6R,6aR)-4-ethenyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 139825775) is tert-butyl (3aS,4S,6R,6aR)-4-ethenyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,4S,6R,6aR)-4-ethenyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,4S,6R,6aR)-4-ethenyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is C=C[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aS,4S,6R,6aR)-4-ethenyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is IUGAJMLELTZLHM-RRGQHJHPSA-N. The full InChI is InChI=1S/C34H39NO5/c1-7-27-29-30(39-33(5,6)38-29)28(35(27)31(36)40-32(2,3)4)23-37-34(24-17-11-8-12-18-24,25-19-13-9-14-20-25)26-21-15-10-16-22-26/h7-22,27-30H,1,23H2,2-6H3/t27-,28+,29-,30+/m0/s1.
What are the key properties of tert-butyl (3aS,4S,6R,6aR)-4-ethenyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,4S,6R,6aR)-4-ethenyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 541.69 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4S,6R,6aR)-4-ethenyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 139825775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).