(3aR,6S,6aS)-6-hydroxy-6-methyl-3-(4-methylphenyl)-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one

C14H15NO3 — CID 12037567

IUPAC(3aR,6S,6aS)-6-hydroxy-6-methyl-3-(4-methylphenyl)-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one
SMILESCc1ccc(C2=NO[C@H]3[C@@H]2C(=O)C[C@]3(C)O)cc1
InChIInChI=1S/C14H15NO3/c1-8-3-5-9(6-4-8)12-11-10(16)7-14(2,17)13(11)18-15-12/h3-6,11,13,17H,7H2,1-2H3/t11-,13+,14+/m1/s1
InChIKeyRYADYBLBLXREKX-XBFCOCLRSA-N
MW245.28 g/mol
LogP1.44
Rot. Bonds1

About (3aR,6S,6aS)-6-hydroxy-6-methyl-3-(4-methylphenyl)-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one

(3aR,6S,6aS)-6-hydroxy-6-methyl-3-(4-methylphenyl)-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one (PubChem CID 12037567) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (3aR,6S,6aS)-6-hydroxy-6-methyl-3-(4-methylphenyl)-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one.

Molecular Properties

Compound Name(3aR,6S,6aS)-6-hydroxy-6-methyl-3-(4-methylphenyl)-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one
PubChem CID12037567
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(3aR,6S,6aS)-6-hydroxy-6-methyl-3-(4-methylphenyl)-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one
SMILESCc1ccc(C2=NO[C@H]3[C@@H]2C(=O)C[C@]3(C)O)cc1
InChIInChI=1S/C14H15NO3/c1-8-3-5-9(6-4-8)12-11-10(16)7-14(2,17)13(11)18-15-12/h3-6,11,13,17H,7H2,1-2H3/t11-,13+,14+/m1/s1
InChIKeyRYADYBLBLXREKX-XBFCOCLRSA-N
XLogP1.44
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one
CID 101080982
(4S,5S)-5-[(5S)-5-methyl-3-phenyl-4H-1,2-oxazol-5-yl]-3-phenyl-4,5-dihydro-1,2-oxazol-4-ol
CID 102016058
(1S,2R,6R,7S,8R,12S)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 18555953
(3aR,6aR)-3-(4-methylphenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98218781
(3aR,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3'-(4-methylphenyl)spiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,5'-4H-1,2-oxazole]-2,9-dione
CID 53376243
3-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
CID 90444099
(3aS,6aR)-3-(4-bromophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27815821
bis(prop-2-enyl) (1S,2S,3R,4S)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 98273048
6-hydroxy-6-methyl-2-(4-methylphenyl)pyran-3-one
CID 102263079
4-(4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid
CID 10978198
(2S,3S,4S,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one
CID 124756410
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 1083480

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-6-hydroxy-6-methyl-3-(4-methylphenyl)-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one?
The IUPAC name of (3aR,6S,6aS)-6-hydroxy-6-methyl-3-(4-methylphenyl)-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one (CID 12037567) is (3aR,6S,6aS)-6-hydroxy-6-methyl-3-(4-methylphenyl)-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one.
What is the SMILES notation for (3aR,6S,6aS)-6-hydroxy-6-methyl-3-(4-methylphenyl)-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one?
The canonical SMILES for (3aR,6S,6aS)-6-hydroxy-6-methyl-3-(4-methylphenyl)-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one is Cc1ccc(C2=NO[C@H]3[C@@H]2C(=O)C[C@]3(C)O)cc1.
What is the InChIKey of (3aR,6S,6aS)-6-hydroxy-6-methyl-3-(4-methylphenyl)-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one?
The InChIKey is RYADYBLBLXREKX-XBFCOCLRSA-N. The full InChI is InChI=1S/C14H15NO3/c1-8-3-5-9(6-4-8)12-11-10(16)7-14(2,17)13(11)18-15-12/h3-6,11,13,17H,7H2,1-2H3/t11-,13+,14+/m1/s1.
What are the key properties of (3aR,6S,6aS)-6-hydroxy-6-methyl-3-(4-methylphenyl)-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one?
(3aR,6S,6aS)-6-hydroxy-6-methyl-3-(4-methylphenyl)-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one has a molecular weight of 245.28 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-6-hydroxy-6-methyl-3-(4-methylphenyl)-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one is sourced from PubChem (CID 12037567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).