(3S,6R,7R,7aR)-7-(hydroxymethyl)-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C22H25NO4 — CID 11337598

IUPAC(3S,6R,7R,7aR)-7-(hydroxymethyl)-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESO=C1[C@H](CCOCc2ccccc2)[C@@H](CO)[C@@H]2CO[C@@H](c3ccccc3)N12
InChIInChI=1S/C22H25NO4/c24-13-19-18(11-12-26-14-16-7-3-1-4-8-16)21(25)23-20(19)15-27-22(23)17-9-5-2-6-10-17/h1-10,18-20,22,24H,11-15H2/t18-,19-,20+,22+/m1/s1
InChIKeyUGFZJWNZNLUERE-JBPLPALLSA-N
MW367.45 g/mol
LogP2.76
Rot. Bonds7

About (3S,6R,7R,7aR)-7-(hydroxymethyl)-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(3S,6R,7R,7aR)-7-(hydroxymethyl)-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 11337598) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3S,6R,7R,7aR)-7-(hydroxymethyl)-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,6R,7R,7aR)-7-(hydroxymethyl)-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID11337598
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(3S,6R,7R,7aR)-7-(hydroxymethyl)-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESO=C1[C@H](CCOCc2ccccc2)[C@@H](CO)[C@@H]2CO[C@@H](c3ccccc3)N12
InChIInChI=1S/C22H25NO4/c24-13-19-18(11-12-26-14-16-7-3-1-4-8-16)21(25)23-20(19)15-27-22(23)17-9-5-2-6-10-17/h1-10,18-20,22,24H,11-15H2/t18-,19-,20+,22+/m1/s1
InChIKeyUGFZJWNZNLUERE-JBPLPALLSA-N
XLogP2.76
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7R,7aR)-7-(hydroxymethyl)-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3S,6R,7R,7aR)-7-(hydroxymethyl)-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 11337598) is (3S,6R,7R,7aR)-7-(hydroxymethyl)-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3S,6R,7R,7aR)-7-(hydroxymethyl)-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3S,6R,7R,7aR)-7-(hydroxymethyl)-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is O=C1[C@H](CCOCc2ccccc2)[C@@H](CO)[C@@H]2CO[C@@H](c3ccccc3)N12.
What is the InChIKey of (3S,6R,7R,7aR)-7-(hydroxymethyl)-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is UGFZJWNZNLUERE-JBPLPALLSA-N. The full InChI is InChI=1S/C22H25NO4/c24-13-19-18(11-12-26-14-16-7-3-1-4-8-16)21(25)23-20(19)15-27-22(23)17-9-5-2-6-10-17/h1-10,18-20,22,24H,11-15H2/t18-,19-,20+,22+/m1/s1.
What are the key properties of (3S,6R,7R,7aR)-7-(hydroxymethyl)-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3S,6R,7R,7aR)-7-(hydroxymethyl)-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 367.45 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7R,7aR)-7-(hydroxymethyl)-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 11337598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).