[(3aR,4S,6S,6aS)-3-(2-chlorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol

C14H16ClNO3 — CID 127041052

IUPAC[(3aR,4S,6S,6aS)-3-(2-chlorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol
SMILESOC[C@@H]1C[C@H](CO)[C@@H]2C(c3ccccc3Cl)=NO[C@H]12
InChIInChI=1S/C14H16ClNO3/c15-11-4-2-1-3-10(11)13-12-8(6-17)5-9(7-18)14(12)19-16-13/h1-4,8-9,12,14,17-18H,5-7H2/t8-,9+,12-,14-/m1/s1
InChIKeyDJEAKTMEAKIPCI-XSPYEYLBSA-N
MW281.74 g/mol
LogP1.68
Rot. Bonds3

About [(3aR,4S,6S,6aS)-3-(2-chlorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol

[(3aR,4S,6S,6aS)-3-(2-chlorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol (PubChem CID 127041052) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is [(3aR,4S,6S,6aS)-3-(2-chlorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4S,6S,6aS)-3-(2-chlorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol
PubChem CID127041052
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name[(3aR,4S,6S,6aS)-3-(2-chlorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol
SMILESOC[C@@H]1C[C@H](CO)[C@@H]2C(c3ccccc3Cl)=NO[C@H]12
InChIInChI=1S/C14H16ClNO3/c15-11-4-2-1-3-10(11)13-12-8(6-17)5-9(7-18)14(12)19-16-13/h1-4,8-9,12,14,17-18H,5-7H2/t8-,9+,12-,14-/m1/s1
InChIKeyDJEAKTMEAKIPCI-XSPYEYLBSA-N
XLogP1.68
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aR,4S,6S,6aS)-3-(2-chlorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6S,6aS)-3-(2-chlorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol?
The IUPAC name of [(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) is [(3aR,4S,6S,6aS)-3-(2-chlorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol.
What is the SMILES notation for [(3aR,4S,6S,6aS)-3-(2-chlorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol?
The canonical SMILES for [(3aR,4S,6S,6aS)-3-(2-chlorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol is OC[C@@H]1C[C@H](CO)[C@@H]2C(c3ccccc3Cl)=NO[C@H]12.
What is the InChIKey of [(3aR,4S,6S,6aS)-3-(2-chlorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol?
The InChIKey is DJEAKTMEAKIPCI-XSPYEYLBSA-N. The full InChI is InChI=1S/C14H16ClNO3/c15-11-4-2-1-3-10(11)13-12-8(6-17)5-9(7-18)14(12)19-16-13/h1-4,8-9,12,14,17-18H,5-7H2/t8-,9+,12-,14-/m1/s1.
What are the key properties of [(3aR,4S,6S,6aS)-3-(2-chlorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol?
[(3aR,4S,6S,6aS)-3-(2-chlorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol has a molecular weight of 281.74 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6S,6aS)-3-(2-chlorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol is sourced from PubChem (CID 127041052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).