tert-butyl (2R,3R)-2-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methyl-4-oxoazetidine-1-carboxylate

C25H35NO4 — CID 24971194

IUPACtert-butyl (2R,3R)-2-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methyl-4-oxoazetidine-1-carboxylate
SMILESCO[C@H](Cc1ccccc1)[C@H](C)/C=C(C)/C=C/[C@@H]1[C@@H](C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H35NO4/c1-17(15-18(2)22(29-7)16-20-11-9-8-10-12-20)13-14-21-19(3)23(27)26(21)24(28)30-25(4,5)6/h8-15,18-19,21-22H,16H2,1-7H3/b14-13+,17-15+/t18-,19-,21-,22-/m1/s1
InChIKeyJZVHAXOPDMJOSI-IWZNKZMSSA-N
MW413.56 g/mol
LogP5.16
Rot. Bonds7

About tert-butyl (2R,3R)-2-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methyl-4-oxoazetidine-1-carboxylate

tert-butyl (2R,3R)-2-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methyl-4-oxoazetidine-1-carboxylate (PubChem CID 24971194) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is tert-butyl (2R,3R)-2-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methyl-4-oxoazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-2-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methyl-4-oxoazetidine-1-carboxylate
PubChem CID24971194
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Nametert-butyl (2R,3R)-2-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methyl-4-oxoazetidine-1-carboxylate
SMILESCO[C@H](Cc1ccccc1)[C@H](C)/C=C(C)/C=C/[C@@H]1[C@@H](C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H35NO4/c1-17(15-18(2)22(29-7)16-20-11-9-8-10-12-20)13-14-21-19(3)23(27)26(21)24(28)30-25(4,5)6/h8-15,18-19,21-22H,16H2,1-7H3/b14-13+,17-15+/t18-,19-,21-,22-/m1/s1
InChIKeyJZVHAXOPDMJOSI-IWZNKZMSSA-N
XLogP5.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-2-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methyl-4-oxoazetidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-2-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methyl-4-oxoazetidine-1-carboxylate (CID 24971194) is tert-butyl (2R,3R)-2-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methyl-4-oxoazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-2-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methyl-4-oxoazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-2-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methyl-4-oxoazetidine-1-carboxylate is CO[C@H](Cc1ccccc1)[C@H](C)/C=C(C)/C=C/[C@@H]1[C@@H](C)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R)-2-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methyl-4-oxoazetidine-1-carboxylate?
The InChIKey is JZVHAXOPDMJOSI-IWZNKZMSSA-N. The full InChI is InChI=1S/C25H35NO4/c1-17(15-18(2)22(29-7)16-20-11-9-8-10-12-20)13-14-21-19(3)23(27)26(21)24(28)30-25(4,5)6/h8-15,18-19,21-22H,16H2,1-7H3/b14-13+,17-15+/t18-,19-,21-,22-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-2-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methyl-4-oxoazetidine-1-carboxylate?
tert-butyl (2R,3R)-2-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methyl-4-oxoazetidine-1-carboxylate has a molecular weight of 413.56 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-2-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methyl-4-oxoazetidine-1-carboxylate is sourced from PubChem (CID 24971194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).