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

C13H13NO3 — CID 12037568

IUPAC(3aR,6S,6aS)-6-hydroxy-6-methyl-3-phenyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one
SMILESC[C@]1(O)CC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]21
InChIInChI=1S/C13H13NO3/c1-13(16)7-9(15)10-11(14-17-12(10)13)8-5-3-2-4-6-8/h2-6,10,12,16H,7H2,1H3/t10-,12+,13+/m1/s1
InChIKeyXCIXVMMKKXBQLF-WXHSDQCUSA-N
MW231.25 g/mol
LogP1.13
Rot. Bonds1

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

(3aR,6S,6aS)-6-hydroxy-6-methyl-3-phenyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one (PubChem CID 12037568) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (3aR,6S,6aS)-6-hydroxy-6-methyl-3-phenyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one.

Molecular Properties

Compound Name(3aR,6S,6aS)-6-hydroxy-6-methyl-3-phenyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one
PubChem CID12037568
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(3aR,6S,6aS)-6-hydroxy-6-methyl-3-phenyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one
SMILESC[C@]1(O)CC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]21
InChIInChI=1S/C13H13NO3/c1-13(16)7-9(15)10-11(14-17-12(10)13)8-5-3-2-4-6-8/h2-6,10,12,16H,7H2,1H3/t10-,12+,13+/m1/s1
InChIKeyXCIXVMMKKXBQLF-WXHSDQCUSA-N
XLogP1.13
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3aR,4S,6R,6aS)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid
CID 127041989
(3aR,6aR)-3-(2-fluorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
CID 100989098
(3aS,6aS)-3-(2-fluorophenyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
CID 100989099
Xcixvmmkkxbqlf-kgylqxtdsa-
CID 10704673
Qecraiazshtuig-kgylqxtdsa-
CID 10730428
Zxhofcstikgpof-julqrohosa-
CID 10847239
Ryadyblblxrekx-kwcyvhtrsa-
CID 10847943
Oczyqgaarkyqjv-kgylqxtdsa-
CID 10851732
Oczyqgaarkyqjv-wxhsdqcusa-
CID 12037565
Qecraiazshtuig-wxhsdqcusa-
CID 12037566
Zxhofcstikgpof-vcdkrkbesa-
CID 12037572
(3aR,6R,6aS)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-ol
CID 132505563

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-6-hydroxy-6-methyl-3-phenyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one?
The IUPAC name of (3aR,6S,6aS)-6-hydroxy-6-methyl-3-phenyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one (CID 12037568) is (3aR,6S,6aS)-6-hydroxy-6-methyl-3-phenyl-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-phenyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one?
The canonical SMILES for (3aR,6S,6aS)-6-hydroxy-6-methyl-3-phenyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one is C[C@]1(O)CC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]21.
What is the InChIKey of (3aR,6S,6aS)-6-hydroxy-6-methyl-3-phenyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one?
The InChIKey is XCIXVMMKKXBQLF-WXHSDQCUSA-N. The full InChI is InChI=1S/C13H13NO3/c1-13(16)7-9(15)10-11(14-17-12(10)13)8-5-3-2-4-6-8/h2-6,10,12,16H,7H2,1H3/t10-,12+,13+/m1/s1.
What are the key properties of (3aR,6S,6aS)-6-hydroxy-6-methyl-3-phenyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one?
(3aR,6S,6aS)-6-hydroxy-6-methyl-3-phenyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one has a molecular weight of 231.25 g/mol, XLogP of 1.13, 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-phenyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one is sourced from PubChem (CID 12037568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).