methyl (3R,7S,7aR)-3-tert-butyl-7-dec-1-ynyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C24H39NO5 — CID 46884693

IUPACmethyl (3R,7S,7aR)-3-tert-butyl-7-dec-1-ynyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCCCCCCCCC#C[C@]1(O)C(C)(C)C(=O)N2[C@@H](C(C)(C)C)OC[C@@]21C(=O)OC
InChIInChI=1S/C24H39NO5/c1-8-9-10-11-12-13-14-15-16-24(28)22(5,6)18(26)25-19(21(2,3)4)30-17-23(24,25)20(27)29-7/h19,28H,8-14,17H2,1-7H3/t19-,23+,24+/m1/s1
InChIKeyRKCLYEPCJPQFAF-YGOYIFOWSA-N
MW421.58 g/mol
LogP3.65
Rot. Bonds7

About methyl (3R,7S,7aR)-3-tert-butyl-7-dec-1-ynyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

methyl (3R,7S,7aR)-3-tert-butyl-7-dec-1-ynyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 46884693) has the molecular formula C24H39NO5 and a molecular weight of 421.58 g/mol. Its IUPAC name is methyl (3R,7S,7aR)-3-tert-butyl-7-dec-1-ynyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,7S,7aR)-3-tert-butyl-7-dec-1-ynyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID46884693
Molecular FormulaC24H39NO5
Molecular Weight421.58 g/mol
Exact Mass421.28
IUPAC Namemethyl (3R,7S,7aR)-3-tert-butyl-7-dec-1-ynyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCCCCCCCCC#C[C@]1(O)C(C)(C)C(=O)N2[C@@H](C(C)(C)C)OC[C@@]21C(=O)OC
InChIInChI=1S/C24H39NO5/c1-8-9-10-11-12-13-14-15-16-24(28)22(5,6)18(26)25-19(21(2,3)4)30-17-23(24,25)20(27)29-7/h19,28H,8-14,17H2,1-7H3/t19-,23+,24+/m1/s1
InChIKeyRKCLYEPCJPQFAF-YGOYIFOWSA-N
XLogP3.65
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3R,7S,7aR)-3-tert-butyl-7-dec-1-ynyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,7S,7aR)-3-tert-butyl-7-dec-1-ynyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (3R,7S,7aR)-3-tert-butyl-7-dec-1-ynyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 46884693) is methyl (3R,7S,7aR)-3-tert-butyl-7-dec-1-ynyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (3R,7S,7aR)-3-tert-butyl-7-dec-1-ynyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (3R,7S,7aR)-3-tert-butyl-7-dec-1-ynyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is CCCCCCCCC#C[C@]1(O)C(C)(C)C(=O)N2[C@@H](C(C)(C)C)OC[C@@]21C(=O)OC.
What is the InChIKey of methyl (3R,7S,7aR)-3-tert-butyl-7-dec-1-ynyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is RKCLYEPCJPQFAF-YGOYIFOWSA-N. The full InChI is InChI=1S/C24H39NO5/c1-8-9-10-11-12-13-14-15-16-24(28)22(5,6)18(26)25-19(21(2,3)4)30-17-23(24,25)20(27)29-7/h19,28H,8-14,17H2,1-7H3/t19-,23+,24+/m1/s1.
What are the key properties of methyl (3R,7S,7aR)-3-tert-butyl-7-dec-1-ynyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (3R,7S,7aR)-3-tert-butyl-7-dec-1-ynyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 421.58 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,7S,7aR)-3-tert-butyl-7-dec-1-ynyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 46884693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).