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

C28H37NO7 — CID 46830314

IUPAC(3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(7-hydroxy-6,6-dimethyl-5-oxo-7-phenylhept-1-ynyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid
SMILESCC(C)(C(=O)CCC#C[C@]1(O)C(C)(C)C(=O)N2[C@@H](C(C)(C)C)OC[C@@]21C(=O)O)C(O)c1ccccc1
InChIInChI=1S/C28H37NO7/c1-24(2,3)22-29-21(32)26(6,7)28(35,27(29,17-36-22)23(33)34)16-12-11-15-19(30)25(4,5)20(31)18-13-9-8-10-14-18/h8-10,13-14,20,22,31,35H,11,15,17H2,1-7H3,(H,33,34)/t20?,22-,27+,28+/m1/s1
InChIKeyFSVMYUPUQJAOIO-JADWYYMLSA-N
MW499.60 g/mol
LogP2.92
Rot. Bonds6

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

(3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(7-hydroxy-6,6-dimethyl-5-oxo-7-phenylhept-1-ynyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid (PubChem CID 46830314) has the molecular formula C28H37NO7 and a molecular weight of 499.60 g/mol. Its IUPAC name is (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(7-hydroxy-6,6-dimethyl-5-oxo-7-phenylhept-1-ynyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid.

Molecular Properties

Compound Name(3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(7-hydroxy-6,6-dimethyl-5-oxo-7-phenylhept-1-ynyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid
PubChem CID46830314
Molecular FormulaC28H37NO7
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC Name(3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(7-hydroxy-6,6-dimethyl-5-oxo-7-phenylhept-1-ynyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid
SMILESCC(C)(C(=O)CCC#C[C@]1(O)C(C)(C)C(=O)N2[C@@H](C(C)(C)C)OC[C@@]21C(=O)O)C(O)c1ccccc1
InChIInChI=1S/C28H37NO7/c1-24(2,3)22-29-21(32)26(6,7)28(35,27(29,17-36-22)23(33)34)16-12-11-15-19(30)25(4,5)20(31)18-13-9-8-10-14-18/h8-10,13-14,20,22,31,35H,11,15,17H2,1-7H3,(H,33,34)/t20?,22-,27+,28+/m1/s1
InChIKeyFSVMYUPUQJAOIO-JADWYYMLSA-N
XLogP2.92
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,7aS)-3-tert-butyl-7a-[hydroxy(phenyl)methyl]-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione
CID 44427034
methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-6,6-dimethyl-5-oxo-7-(2-phenylethynyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884692
methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884694
methyl (2R,3S)-3-hydroxy-3-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate
CID 46884728
(3S,6R,7aR)-6-Benzyl-3-tert-butyl-1,6,7,7a-tetrahydro-5-oxopyrrolo[1,2-c]oxazole-6,7a-dicarboxylic Acid 7a-Methyl Ester
CID 11025186
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-5-oxo-6-[(3-phenyloxiran-2-yl)methyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 135017249
methyl (1R,2S,6R,9R)-9-tert-butyl-4-[hydroxy(phenyl)methyl]-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 135017250
methyl (3R,6S,7S,7aR)-3-tert-butyl-7-hydroxy-5-oxo-6-[(3-phenyloxiran-2-yl)methyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 135017357
methyl (1R,3R,6S,7R,7aR)-3-tert-butyl-7-hydroxy-7-[(1R)-1-methoxy-2-phenylethyl]-1,6-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 168339370
methyl (1R,3R,6S,7R,7aR)-3-tert-butyl-7-hydroxy-7-[(1S)-1-methoxy-2-phenylethyl]-1,6-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 168339371
3-Hydroxy-1-methoxycarbonylmethyl-5-oxo-3-phenyl-pyrrolidin-2-carboxylic acid, methyl ester
CID 570909
7-Hydroxy-5oxo-7-phenylhexahydropyrrolizin-3-carboxylic acid, methyl ester
CID 581798

Frequently Asked Questions

What is the IUPAC name of (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(7-hydroxy-6,6-dimethyl-5-oxo-7-phenylhept-1-ynyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid?
The IUPAC name of (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(7-hydroxy-6,6-dimethyl-5-oxo-7-phenylhept-1-ynyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid (CID 46830314) is (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(7-hydroxy-6,6-dimethyl-5-oxo-7-phenylhept-1-ynyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid.
What is the SMILES notation for (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(7-hydroxy-6,6-dimethyl-5-oxo-7-phenylhept-1-ynyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid?
The canonical SMILES for (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(7-hydroxy-6,6-dimethyl-5-oxo-7-phenylhept-1-ynyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid is CC(C)(C(=O)CCC#C[C@]1(O)C(C)(C)C(=O)N2[C@@H](C(C)(C)C)OC[C@@]21C(=O)O)C(O)c1ccccc1.
What is the InChIKey of (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(7-hydroxy-6,6-dimethyl-5-oxo-7-phenylhept-1-ynyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid?
The InChIKey is FSVMYUPUQJAOIO-JADWYYMLSA-N. The full InChI is InChI=1S/C28H37NO7/c1-24(2,3)22-29-21(32)26(6,7)28(35,27(29,17-36-22)23(33)34)16-12-11-15-19(30)25(4,5)20(31)18-13-9-8-10-14-18/h8-10,13-14,20,22,31,35H,11,15,17H2,1-7H3,(H,33,34)/t20?,22-,27+,28+/m1/s1.
What are the key properties of (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(7-hydroxy-6,6-dimethyl-5-oxo-7-phenylhept-1-ynyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid?
(3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(7-hydroxy-6,6-dimethyl-5-oxo-7-phenylhept-1-ynyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid has a molecular weight of 499.60 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(7-hydroxy-6,6-dimethyl-5-oxo-7-phenylhept-1-ynyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylic acid is sourced from PubChem (CID 46830314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).