tert-butyl (4S)-4-[(1R,2E)-1-(methoxymethoxy)trideca-2,12-dienyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C25H45NO5 — CID 11247650

IUPACtert-butyl (4S)-4-[(1R,2E)-1-(methoxymethoxy)trideca-2,12-dienyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=CCCCCCCCC/C=C/[C@@H](OCOC)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H45NO5/c1-8-9-10-11-12-13-14-15-16-17-18-22(29-20-28-7)21-19-30-25(5,6)26(21)23(27)31-24(2,3)4/h8,17-18,21-22H,1,9-16,19-20H2,2-7H3/b18-17+/t21-,22+/m0/s1
InChIKeyYSUZSSQITGQSAV-WRVYICFMSA-N
MW439.64 g/mol
LogP6.21
Rot. Bonds14

About tert-butyl (4S)-4-[(1R,2E)-1-(methoxymethoxy)trideca-2,12-dienyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1R,2E)-1-(methoxymethoxy)trideca-2,12-dienyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11247650) has the molecular formula C25H45NO5 and a molecular weight of 439.64 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1R,2E)-1-(methoxymethoxy)trideca-2,12-dienyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1R,2E)-1-(methoxymethoxy)trideca-2,12-dienyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11247650
Molecular FormulaC25H45NO5
Molecular Weight439.64 g/mol
Exact Mass439.33
IUPAC Nametert-butyl (4S)-4-[(1R,2E)-1-(methoxymethoxy)trideca-2,12-dienyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=CCCCCCCCC/C=C/[C@@H](OCOC)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H45NO5/c1-8-9-10-11-12-13-14-15-16-17-18-22(29-20-28-7)21-19-30-25(5,6)26(21)23(27)31-24(2,3)4/h8,17-18,21-22H,1,9-16,19-20H2,2-7H3/b18-17+/t21-,22+/m0/s1
InChIKeyYSUZSSQITGQSAV-WRVYICFMSA-N
XLogP6.21
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1R,2E)-1-(methoxymethoxy)trideca-2,12-dienyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1R,2E)-1-(methoxymethoxy)trideca-2,12-dienyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11247650) is tert-butyl (4S)-4-[(1R,2E)-1-(methoxymethoxy)trideca-2,12-dienyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1R,2E)-1-(methoxymethoxy)trideca-2,12-dienyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1R,2E)-1-(methoxymethoxy)trideca-2,12-dienyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=CCCCCCCCC/C=C/[C@@H](OCOC)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1R,2E)-1-(methoxymethoxy)trideca-2,12-dienyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is YSUZSSQITGQSAV-WRVYICFMSA-N. The full InChI is InChI=1S/C25H45NO5/c1-8-9-10-11-12-13-14-15-16-17-18-22(29-20-28-7)21-19-30-25(5,6)26(21)23(27)31-24(2,3)4/h8,17-18,21-22H,1,9-16,19-20H2,2-7H3/b18-17+/t21-,22+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1R,2E)-1-(methoxymethoxy)trideca-2,12-dienyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1R,2E)-1-(methoxymethoxy)trideca-2,12-dienyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 439.64 g/mol, XLogP of 6.21, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1R,2E)-1-(methoxymethoxy)trideca-2,12-dienyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11247650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).