(3aS,4R,6R,6aS)-6-methyl-3-phenyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol

C13H15NO3 — CID 12037572

IUPAC(3aS,4R,6R,6aS)-6-methyl-3-phenyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol
SMILESC[C@@]1(O)C[C@@H](O)[C@@H]2C(c3ccccc3)=NO[C@@H]21
InChIInChI=1S/C13H15NO3/c1-13(16)7-9(15)10-11(14-17-12(10)13)8-5-3-2-4-6-8/h2-6,9-10,12,15-16H,7H2,1H3/t9-,10-,12+,13-/m1/s1
InChIKeyZXHOFCSTIKGPOF-VCDKRKBESA-N
MW233.27 g/mol
LogP0.92
Rot. Bonds1

About (3aS,4R,6R,6aS)-6-methyl-3-phenyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol

(3aS,4R,6R,6aS)-6-methyl-3-phenyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol (PubChem CID 12037572) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (3aS,4R,6R,6aS)-6-methyl-3-phenyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol.

Molecular Properties

Compound Name(3aS,4R,6R,6aS)-6-methyl-3-phenyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol
PubChem CID12037572
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(3aS,4R,6R,6aS)-6-methyl-3-phenyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol
SMILESC[C@@]1(O)C[C@@H](O)[C@@H]2C(c3ccccc3)=NO[C@@H]21
InChIInChI=1S/C13H15NO3/c1-13(16)7-9(15)10-11(14-17-12(10)13)8-5-3-2-4-6-8/h2-6,9-10,12,15-16H,7H2,1H3/t9-,10-,12+,13-/m1/s1
InChIKeyZXHOFCSTIKGPOF-VCDKRKBESA-N
XLogP0.92
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,4R,6R,6aS)-6-methyl-3-phenyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol with MolForge

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Related Compounds

1-(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)ethan-1-ol
CID 13307489
4,5-Dihydro-5-methyl-3-phenyl-5-isoxazolemethanol
CID 11344513
[(3aR,4S,6S,6aS)-6-(hydroxymethyl)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol
CID 127041075
[(3aR,4S,6S,6aS)-3-(4-fluorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol
CID 127041076
[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-5-yl]methanol
CID 89518183
[(4S,5S)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 25215804
[(5R)-5-ethyl-3-phenyl-4H-1,2-oxazol-5-yl]methanol
CID 132493218
(3aS,4R,6aR)-3-(2-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol
CID 100989108
(3aR,4S,6aS)-3-(2-fluorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol
CID 100989109
Dumzzysucmkwea-julqrohosa-
CID 10563784
(3aS,4S,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol
CID 10685736
Xcixvmmkkxbqlf-kgylqxtdsa-
CID 10704673

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,6aS)-6-methyl-3-phenyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol?
The IUPAC name of (3aS,4R,6R,6aS)-6-methyl-3-phenyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol (CID 12037572) is (3aS,4R,6R,6aS)-6-methyl-3-phenyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol.
What is the SMILES notation for (3aS,4R,6R,6aS)-6-methyl-3-phenyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol?
The canonical SMILES for (3aS,4R,6R,6aS)-6-methyl-3-phenyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol is C[C@@]1(O)C[C@@H](O)[C@@H]2C(c3ccccc3)=NO[C@@H]21.
What is the InChIKey of (3aS,4R,6R,6aS)-6-methyl-3-phenyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol?
The InChIKey is ZXHOFCSTIKGPOF-VCDKRKBESA-N. The full InChI is InChI=1S/C13H15NO3/c1-13(16)7-9(15)10-11(14-17-12(10)13)8-5-3-2-4-6-8/h2-6,9-10,12,15-16H,7H2,1H3/t9-,10-,12+,13-/m1/s1.
What are the key properties of (3aS,4R,6R,6aS)-6-methyl-3-phenyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol?
(3aS,4R,6R,6aS)-6-methyl-3-phenyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol has a molecular weight of 233.27 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,6aS)-6-methyl-3-phenyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol is sourced from PubChem (CID 12037572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).