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

C31H59NO5 — CID 68977686

IUPACtert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-(octadecoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H59NO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34-25-26-28-27(35-31(5,6)36-28)24-32(26)29(33)37-30(2,3)4/h26-28H,7-25H2,1-6H3/t26-,27+,28-/m1/s1
InChIKeyMMCZUXMXNFWDHQ-OZNIXHKMSA-N
MW525.82 g/mol
LogP8.40
Rot. Bonds19

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

tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-(octadecoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 68977686) has the molecular formula C31H59NO5 and a molecular weight of 525.82 g/mol. Its IUPAC name is tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-(octadecoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-(octadecoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID68977686
Molecular FormulaC31H59NO5
Molecular Weight525.82 g/mol
Exact Mass525.44
IUPAC Nametert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-(octadecoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H59NO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34-25-26-28-27(35-31(5,6)36-28)24-32(26)29(33)37-30(2,3)4/h26-28H,7-25H2,1-6H3/t26-,27+,28-/m1/s1
InChIKeyMMCZUXMXNFWDHQ-OZNIXHKMSA-N
XLogP8.40
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.82
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-(octadecoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-(octadecoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-(octadecoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 68977686) is tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-(octadecoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-(octadecoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-(octadecoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CCCCCCCCCCCCCCCCCCOC[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-(octadecoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is MMCZUXMXNFWDHQ-OZNIXHKMSA-N. The full InChI is InChI=1S/C31H59NO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34-25-26-28-27(35-31(5,6)36-28)24-32(26)29(33)37-30(2,3)4/h26-28H,7-25H2,1-6H3/t26-,27+,28-/m1/s1.
What are the key properties of tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-(octadecoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-(octadecoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 525.82 g/mol, XLogP of 8.40, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-(octadecoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 68977686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).