(3aR,5R,6S,6aR)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol

C21H25NO4 — CID 10689562

IUPAC(3aR,5R,6S,6aR)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol
SMILESOC[C@]1(OCc2ccccc2)C[C@H]2CON(Cc3ccccc3)[C@H]2[C@@H]1O
InChIInChI=1S/C21H25NO4/c23-15-21(25-13-17-9-5-2-6-10-17)11-18-14-26-22(19(18)20(21)24)12-16-7-3-1-4-8-16/h1-10,18-20,23-24H,11-15H2/t18-,19+,20-,21+/m0/s1
InChIKeyJNZZONXIJURMPY-JSXRDJHFSA-N
MW355.43 g/mol
LogP2.13
Rot. Bonds6

About (3aR,5R,6S,6aR)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol

(3aR,5R,6S,6aR)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol (PubChem CID 10689562) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol
PubChem CID10689562
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(3aR,5R,6S,6aR)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol
SMILESOC[C@]1(OCc2ccccc2)C[C@H]2CON(Cc3ccccc3)[C@H]2[C@@H]1O
InChIInChI=1S/C21H25NO4/c23-15-21(25-13-17-9-5-2-6-10-17)11-18-14-26-22(19(18)20(21)24)12-16-7-3-1-4-8-16/h1-10,18-20,23-24H,11-15H2/t18-,19+,20-,21+/m0/s1
InChIKeyJNZZONXIJURMPY-JSXRDJHFSA-N
XLogP2.13
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6S,6aR)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol?
The IUPAC name of (3aR,5R,6S,6aR)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol (CID 10689562) is (3aR,5R,6S,6aR)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol.
What is the SMILES notation for (3aR,5R,6S,6aR)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol?
The canonical SMILES for (3aR,5R,6S,6aR)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol is OC[C@]1(OCc2ccccc2)C[C@H]2CON(Cc3ccccc3)[C@H]2[C@@H]1O.
What is the InChIKey of (3aR,5R,6S,6aR)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol?
The InChIKey is JNZZONXIJURMPY-JSXRDJHFSA-N. The full InChI is InChI=1S/C21H25NO4/c23-15-21(25-13-17-9-5-2-6-10-17)11-18-14-26-22(19(18)20(21)24)12-16-7-3-1-4-8-16/h1-10,18-20,23-24H,11-15H2/t18-,19+,20-,21+/m0/s1.
What are the key properties of (3aR,5R,6S,6aR)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol?
(3aR,5R,6S,6aR)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol has a molecular weight of 355.43 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol is sourced from PubChem (CID 10689562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).