[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone

C21H26N2O4 — CID 110153513

IUPAC[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1cc(C(=O)N2[C@@H](c3ccccc3)C[C@@]3(C)[C@@H](O)[C@H](O)CCC[C@@H]23)on1
InChIInChI=1S/C21H26N2O4/c1-13-11-17(27-22-13)20(26)23-15(14-7-4-3-5-8-14)12-21(2)18(23)10-6-9-16(24)19(21)25/h3-5,7-8,11,15-16,18-19,24-25H,6,9-10,12H2,1-2H3/t15-,16-,18-,19+,21-/m1/s1
InChIKeyNFGLXGJVOGWCRS-HGNHLGAKSA-N
MW370.45 g/mol
LogP2.85
Rot. Bonds2

About [(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone

[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (PubChem CID 110153513) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
PubChem CID110153513
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1cc(C(=O)N2[C@@H](c3ccccc3)C[C@@]3(C)[C@@H](O)[C@H](O)CCC[C@@H]23)on1
InChIInChI=1S/C21H26N2O4/c1-13-11-17(27-22-13)20(26)23-15(14-7-4-3-5-8-14)12-21(2)18(23)10-6-9-16(24)19(21)25/h3-5,7-8,11,15-16,18-19,24-25H,6,9-10,12H2,1-2H3/t15-,16-,18-,19+,21-/m1/s1
InChIKeyNFGLXGJVOGWCRS-HGNHLGAKSA-N
XLogP2.85
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The IUPAC name of [(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (CID 110153513) is [(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The canonical SMILES for [(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is Cc1cc(C(=O)N2[C@@H](c3ccccc3)C[C@@]3(C)[C@@H](O)[C@H](O)CCC[C@@H]23)on1.
What is the InChIKey of [(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The InChIKey is NFGLXGJVOGWCRS-HGNHLGAKSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-13-11-17(27-22-13)20(26)23-15(14-7-4-3-5-8-14)12-21(2)18(23)10-6-9-16(24)19(21)25/h3-5,7-8,11,15-16,18-19,24-25H,6,9-10,12H2,1-2H3/t15-,16-,18-,19+,21-/m1/s1.
What are the key properties of [(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone has a molecular weight of 370.45 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 110153513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).