(6R,7R)-7-hydroxy-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C21H25NO3 — CID 59967187

IUPAC(6R,7R)-7-hydroxy-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC(C)[C@H]1C(=O)N2C(COC2(C)C)[C@]1(O)c1cccc2ccccc12
InChIInChI=1S/C21H25NO3/c1-13(2)18-19(23)22-17(12-25-20(22,3)4)21(18,24)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13,17-18,24H,12H2,1-4H3/t17?,18-,21+/m0/s1
InChIKeyMGDJOJKJSCSAHL-MVDKKGTRSA-N
MW339.44 g/mol
LogP3.28
Rot. Bonds2

About (6R,7R)-7-hydroxy-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(6R,7R)-7-hydroxy-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 59967187) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (6R,7R)-7-hydroxy-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(6R,7R)-7-hydroxy-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID59967187
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(6R,7R)-7-hydroxy-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC(C)[C@H]1C(=O)N2C(COC2(C)C)[C@]1(O)c1cccc2ccccc12
InChIInChI=1S/C21H25NO3/c1-13(2)18-19(23)22-17(12-25-20(22,3)4)21(18,24)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13,17-18,24H,12H2,1-4H3/t17?,18-,21+/m0/s1
InChIKeyMGDJOJKJSCSAHL-MVDKKGTRSA-N
XLogP3.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6R,7S,7aR)-6-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-7-(4-fluorophenyl)-1-hydroxy-1-methyltetrahydro-1H-pyrrolizin-3(2H)-one
CID 46881779
(6S,7S)-7-fluoro-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 59967189
1-Hydroxy-6,7-dimethyl-1-phenyl-hexahydro-pyrrolizin-3-on
CID 567008
(6R,7R)-7-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 59967185
(6R,7R)-7-(4-hept-1-ynylnaphthalen-1-yl)-3,3-dimethyl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 59967186
(6R,7R)-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 59967191
(6R,7R)-7-hydroxy-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 59967192
(6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 59967195
(6R,7aS)-7-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 142852798
(6R,7R)-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one;(6R,7R)-7-hydroxy-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 157890375
(6S,7S)-7-fluoro-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;(6R,7R)-7-hydroxy-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 158565275
(6R,7R,7aS)-Tetrahydro-7-(4-hydroxy-1-naphthalenyl)-3,3-dimethyl-6-(1-methylethyl)-3H,5H-pyrrolo[1,2-c]oxazol-5-one
CID 165367248

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-hydroxy-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (6R,7R)-7-hydroxy-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 59967187) is (6R,7R)-7-hydroxy-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (6R,7R)-7-hydroxy-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (6R,7R)-7-hydroxy-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is CC(C)[C@H]1C(=O)N2C(COC2(C)C)[C@]1(O)c1cccc2ccccc12.
What is the InChIKey of (6R,7R)-7-hydroxy-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is MGDJOJKJSCSAHL-MVDKKGTRSA-N. The full InChI is InChI=1S/C21H25NO3/c1-13(2)18-19(23)22-17(12-25-20(22,3)4)21(18,24)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13,17-18,24H,12H2,1-4H3/t17?,18-,21+/m0/s1.
What are the key properties of (6R,7R)-7-hydroxy-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(6R,7R)-7-hydroxy-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 339.44 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-hydroxy-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 59967187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).