(3S,6S,7R,7aR)-6,7-dihydroxy-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

C20H21NO5 — CID 10522149

IUPAC(3S,6S,7R,7aR)-6,7-dihydroxy-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1[C@@H](O)[C@@H](O)[C@@]2(COCc3ccccc3)OC[C@H](c3ccccc3)N12
InChIInChI=1S/C20H21NO5/c22-17-18(23)20(13-25-11-14-7-3-1-4-8-14)21(19(17)24)16(12-26-20)15-9-5-2-6-10-15/h1-10,16-18,22-23H,11-13H2/t16-,17+,18-,20-/m1/s1
InChIKeyKOKWKQSMYFNQQY-AJYBTWMASA-N
MW355.39 g/mol
LogP1.24
Rot. Bonds5

About (3S,6S,7R,7aR)-6,7-dihydroxy-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

(3S,6S,7R,7aR)-6,7-dihydroxy-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 10522149) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (3S,6S,7R,7aR)-6,7-dihydroxy-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,6S,7R,7aR)-6,7-dihydroxy-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID10522149
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(3S,6S,7R,7aR)-6,7-dihydroxy-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1[C@@H](O)[C@@H](O)[C@@]2(COCc3ccccc3)OC[C@H](c3ccccc3)N12
InChIInChI=1S/C20H21NO5/c22-17-18(23)20(13-25-11-14-7-3-1-4-8-14)21(19(17)24)16(12-26-20)15-9-5-2-6-10-15/h1-10,16-18,22-23H,11-13H2/t16-,17+,18-,20-/m1/s1
InChIKeyKOKWKQSMYFNQQY-AJYBTWMASA-N
XLogP1.24
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,6S,7R,7aR)-6,7-dihydroxy-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,7aR)-6,7-dihydroxy-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3S,6S,7R,7aR)-6,7-dihydroxy-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 10522149) is (3S,6S,7R,7aR)-6,7-dihydroxy-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3S,6S,7R,7aR)-6,7-dihydroxy-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3S,6S,7R,7aR)-6,7-dihydroxy-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is O=C1[C@@H](O)[C@@H](O)[C@@]2(COCc3ccccc3)OC[C@H](c3ccccc3)N12.
What is the InChIKey of (3S,6S,7R,7aR)-6,7-dihydroxy-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is KOKWKQSMYFNQQY-AJYBTWMASA-N. The full InChI is InChI=1S/C20H21NO5/c22-17-18(23)20(13-25-11-14-7-3-1-4-8-14)21(19(17)24)16(12-26-20)15-9-5-2-6-10-15/h1-10,16-18,22-23H,11-13H2/t16-,17+,18-,20-/m1/s1.
What are the key properties of (3S,6S,7R,7aR)-6,7-dihydroxy-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
(3S,6S,7R,7aR)-6,7-dihydroxy-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 355.39 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,7aR)-6,7-dihydroxy-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 10522149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).