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

C13H14ClNO3 — CID 12037571

IUPAC(3aS,4R,6R,6aS)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol
SMILESC[C@@]1(O)C[C@@H](O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]21
InChIInChI=1S/C13H14ClNO3/c1-13(17)6-9(16)10-11(15-18-12(10)13)7-2-4-8(14)5-3-7/h2-5,9-10,12,16-17H,6H2,1H3/t9-,10-,12+,13-/m1/s1
InChIKeyDUMZZYSUCMKWEA-VCDKRKBESA-N
MW267.71 g/mol
LogP1.57
Rot. Bonds1

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

(3aS,4R,6R,6aS)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol (PubChem CID 12037571) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is (3aS,4R,6R,6aS)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol.

Molecular Properties

Compound Name(3aS,4R,6R,6aS)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol
PubChem CID12037571
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name(3aS,4R,6R,6aS)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol
SMILESC[C@@]1(O)C[C@@H](O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]21
InChIInChI=1S/C13H14ClNO3/c1-13(17)6-9(16)10-11(15-18-12(10)13)7-2-4-8(14)5-3-7/h2-5,9-10,12,16-17H,6H2,1H3/t9-,10-,12+,13-/m1/s1
InChIKeyDUMZZYSUCMKWEA-VCDKRKBESA-N
XLogP1.57
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(3aR,4S,6S,6aS)-3-(2-chlorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol
CID 127041052
[(3aR,4S,6S,6aS)-3-(4-chlorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol
CID 127041077
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
Ysqwnmyxbhbhpm-wazazemksa-
CID 10712445
Qecraiazshtuig-kgylqxtdsa-
CID 10730428
Zxhofcstikgpof-julqrohosa-
CID 10847239
Qecraiazshtuig-wxhsdqcusa-
CID 12037566
Vbnzkvaypufhgk-hmhpogmrsa-
CID 12037570
Zxhofcstikgpof-vcdkrkbesa-
CID 12037572
3-(4-Chlorophenyl)-4,5-dihydro-5-isoxazolemethanol
CID 14959502
[3-(4-chlorophenyl)-5,5-dimethyl-4H-1,2-oxazol-4-yl]methanol
CID 89157445

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,6aS)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol?
The IUPAC name of (3aS,4R,6R,6aS)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol (CID 12037571) is (3aS,4R,6R,6aS)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol.
What is the SMILES notation for (3aS,4R,6R,6aS)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol?
The canonical SMILES for (3aS,4R,6R,6aS)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol is C[C@@]1(O)C[C@@H](O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]21.
What is the InChIKey of (3aS,4R,6R,6aS)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol?
The InChIKey is DUMZZYSUCMKWEA-VCDKRKBESA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-13(17)6-9(16)10-11(15-18-12(10)13)7-2-4-8(14)5-3-7/h2-5,9-10,12,16-17H,6H2,1H3/t9-,10-,12+,13-/m1/s1.
What are the key properties of (3aS,4R,6R,6aS)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol?
(3aS,4R,6R,6aS)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol has a molecular weight of 267.71 g/mol, XLogP of 1.57, 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)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol is sourced from PubChem (CID 12037571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).