tert-butyl (3aS,5S,6R,6aS)-3a,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate

C27H53NO8Si2 — CID 71819332

IUPACtert-butyl (3aS,5S,6R,6aS)-3a,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC=O)[C@@H]2OC(C)(C)O[C@@]21CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H53NO8Si2/c1-23(2,3)35-22(30)28-19(16-32-37(12,13)24(4,5)6)20(31-18-29)21-27(28,36-26(10,11)34-21)17-33-38(14,15)25(7,8)9/h18-21H,16-17H2,1-15H3/t19-,20+,21-,27-/m0/s1
InChIKeyHHGUCYJTVJUFRQ-WFQVPWNOSA-N
MW575.89 g/mol
LogP6.04
Rot. Bonds8

About tert-butyl (3aS,5S,6R,6aS)-3a,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate

tert-butyl (3aS,5S,6R,6aS)-3a,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate (PubChem CID 71819332) has the molecular formula C27H53NO8Si2 and a molecular weight of 575.89 g/mol. Its IUPAC name is tert-butyl (3aS,5S,6R,6aS)-3a,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,5S,6R,6aS)-3a,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
PubChem CID71819332
Molecular FormulaC27H53NO8Si2
Molecular Weight575.89 g/mol
Exact Mass575.33
IUPAC Nametert-butyl (3aS,5S,6R,6aS)-3a,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC=O)[C@@H]2OC(C)(C)O[C@@]21CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H53NO8Si2/c1-23(2,3)35-22(30)28-19(16-32-37(12,13)24(4,5)6)20(31-18-29)21-27(28,36-26(10,11)34-21)17-33-38(14,15)25(7,8)9/h18-21H,16-17H2,1-15H3/t19-,20+,21-,27-/m0/s1
InChIKeyHHGUCYJTVJUFRQ-WFQVPWNOSA-N
XLogP6.04
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.89
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,5S,6R,6aS)-3a,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl (3aS,5S,6R,6aS)-3a,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate (CID 71819332) is tert-butyl (3aS,5S,6R,6aS)-3a,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl (3aS,5S,6R,6aS)-3a,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (3aS,5S,6R,6aS)-3a,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC=O)[C@@H]2OC(C)(C)O[C@@]21CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (3aS,5S,6R,6aS)-3a,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate?
The InChIKey is HHGUCYJTVJUFRQ-WFQVPWNOSA-N. The full InChI is InChI=1S/C27H53NO8Si2/c1-23(2,3)35-22(30)28-19(16-32-37(12,13)24(4,5)6)20(31-18-29)21-27(28,36-26(10,11)34-21)17-33-38(14,15)25(7,8)9/h18-21H,16-17H2,1-15H3/t19-,20+,21-,27-/m0/s1.
What are the key properties of tert-butyl (3aS,5S,6R,6aS)-3a,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate?
tert-butyl (3aS,5S,6R,6aS)-3a,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate has a molecular weight of 575.89 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,5S,6R,6aS)-3a,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate is sourced from PubChem (CID 71819332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).