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

C15H19NO3 — CID 127041075

IUPAC[(3aR,4S,6S,6aS)-6-(hydroxymethyl)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol
SMILESCc1ccc(C2=NO[C@@H]3[C@H](CO)C[C@H](CO)[C@H]23)cc1
InChIInChI=1S/C15H19NO3/c1-9-2-4-10(5-3-9)14-13-11(7-17)6-12(8-18)15(13)19-16-14/h2-5,11-13,15,17-18H,6-8H2,1H3/t11-,12+,13-,15-/m1/s1
InChIKeyYSKUXWDPZYQFFE-QVHKTLOISA-N
MW261.32 g/mol
LogP1.33
Rot. Bonds3

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

[(3aR,4S,6S,6aS)-6-(hydroxymethyl)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol (PubChem CID 127041075) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is [(3aR,4S,6S,6aS)-6-(hydroxymethyl)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4S,6S,6aS)-6-(hydroxymethyl)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol
PubChem CID127041075
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name[(3aR,4S,6S,6aS)-6-(hydroxymethyl)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol
SMILESCc1ccc(C2=NO[C@@H]3[C@H](CO)C[C@H](CO)[C@H]23)cc1
InChIInChI=1S/C15H19NO3/c1-9-2-4-10(5-3-9)14-13-11(7-17)6-12(8-18)15(13)19-16-14/h2-5,11-13,15,17-18H,6-8H2,1H3/t11-,12+,13-,15-/m1/s1
InChIKeyYSKUXWDPZYQFFE-QVHKTLOISA-N
XLogP1.33
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aR,4S,6S,6aS)-6-(hydroxymethyl)-3-(4-methylphenyl)-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)-6-(hydroxymethyl)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol?
The IUPAC name of [(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) is [(3aR,4S,6S,6aS)-6-(hydroxymethyl)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol.
What is the SMILES notation for [(3aR,4S,6S,6aS)-6-(hydroxymethyl)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol?
The canonical SMILES for [(3aR,4S,6S,6aS)-6-(hydroxymethyl)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol is Cc1ccc(C2=NO[C@@H]3[C@H](CO)C[C@H](CO)[C@H]23)cc1.
What is the InChIKey of [(3aR,4S,6S,6aS)-6-(hydroxymethyl)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol?
The InChIKey is YSKUXWDPZYQFFE-QVHKTLOISA-N. The full InChI is InChI=1S/C15H19NO3/c1-9-2-4-10(5-3-9)14-13-11(7-17)6-12(8-18)15(13)19-16-14/h2-5,11-13,15,17-18H,6-8H2,1H3/t11-,12+,13-,15-/m1/s1.
What are the key properties of [(3aR,4S,6S,6aS)-6-(hydroxymethyl)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol?
[(3aR,4S,6S,6aS)-6-(hydroxymethyl)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol has a molecular weight of 261.32 g/mol, XLogP of 1.33, 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)-6-(hydroxymethyl)-3-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol is sourced from PubChem (CID 127041075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).