(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

C21H25NO3 — CID 142852798

IUPAC(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
SMILESCC(C)[C@H]1C(=O)N2[C@H](COC2(C)C)C1c1ccc(O)c2ccccc12
InChIInChI=1S/C21H25NO3/c1-12(2)18-19(16-11-25-21(3,4)22(16)20(18)24)15-9-10-17(23)14-8-6-5-7-13(14)15/h5-10,12,16,18-19,23H,11H2,1-4H3/t16-,18-,19?/m1/s1
InChIKeyYOTXHVPTDMMMCN-SYUDBMKNSA-N
MW339.44 g/mol
LogP3.88
Rot. Bonds2

About (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

(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 (PubChem CID 142852798) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142852798
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(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
SMILESCC(C)[C@H]1C(=O)N2[C@H](COC2(C)C)C1c1ccc(O)c2ccccc12
InChIInChI=1S/C21H25NO3/c1-12(2)18-19(16-11-25-21(3,4)22(16)20(18)24)15-9-10-17(23)14-8-6-5-7-13(14)15/h5-10,12,16,18-19,23H,11H2,1-4H3/t16-,18-,19?/m1/s1
InChIKeyYOTXHVPTDMMMCN-SYUDBMKNSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

[4-[(6R,7R)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] trifluoromethanesulfonate
CID 145820031
(6S,7S)-7-fluoro-3,3-dimethyl-7-(4-phenylmethoxynaphthalen-1-yl)-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 145820033
1-Cyclohexyl-3-[(2-hydroxynaphthalen-1-yl)methyl]pyrrolidin-2-one
CID 11573360
1-Cyclohexyl-3-(4-hydroxy-naphthalen-1-ylmethyl)-pyrrolidin-2-one
CID 59799870
(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-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
[4-[(6R,7R)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] hexanoate
CID 59967188
(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
(4-Hydroxy-8-methylnaphthalen-1-yl)-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 68281792
(4S)-4-benzyl-3-[3-(4-hydroxynaphthalen-1-yl)propanoyl]-1,3-oxazolidin-2-one
CID 118462058
(6R,7R)-7-(4-ethoxynaphthalen-1-yl)-3,3-dimethyl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 141945896
(6R,7R)-7-hydroxy-3,3-dimethyl-7-(4-phenylmethoxynaphthalen-1-yl)-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 145820030

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H]1C(=O)N2[C@H](COC2(C)C)C1c1ccc(O)c2ccccc12.
What is the InChIKey of (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?
The InChIKey is YOTXHVPTDMMMCN-SYUDBMKNSA-N. The full InChI is InChI=1S/C21H25NO3/c1-12(2)18-19(16-11-25-21(3,4)22(16)20(18)24)15-9-10-17(23)14-8-6-5-7-13(14)15/h5-10,12,16,18-19,23H,11H2,1-4H3/t16-,18-,19?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 339.44 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142852798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).