(6S,7R,7aS)-6-(benzenesulfonyl)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C15H19NO4S — CID 10913893

IUPAC(6S,7R,7aS)-6-(benzenesulfonyl)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@@H]1[C@H]2COC(C)(C)N2C(=O)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H19NO4S/c1-10-12-9-20-15(2,3)16(12)14(17)13(10)21(18,19)11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3/t10-,12-,13+/m1/s1
InChIKeyVEDQXVHERKBACL-RTXFEEFZSA-N
MW309.39 g/mol
LogP1.44
Rot. Bonds2

About (6S,7R,7aS)-6-(benzenesulfonyl)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

(6S,7R,7aS)-6-(benzenesulfonyl)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 10913893) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (6S,7R,7aS)-6-(benzenesulfonyl)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(6S,7R,7aS)-6-(benzenesulfonyl)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID10913893
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(6S,7R,7aS)-6-(benzenesulfonyl)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@@H]1[C@H]2COC(C)(C)N2C(=O)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H19NO4S/c1-10-12-9-20-15(2,3)16(12)14(17)13(10)21(18,19)11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3/t10-,12-,13+/m1/s1
InChIKeyVEDQXVHERKBACL-RTXFEEFZSA-N
XLogP1.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S,7R,7aS)-6-(benzenesulfonyl)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (6S,7R,7aS)-6-(benzenesulfonyl)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 10913893) is (6S,7R,7aS)-6-(benzenesulfonyl)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (6S,7R,7aS)-6-(benzenesulfonyl)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (6S,7R,7aS)-6-(benzenesulfonyl)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is C[C@@H]1[C@H]2COC(C)(C)N2C(=O)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (6S,7R,7aS)-6-(benzenesulfonyl)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is VEDQXVHERKBACL-RTXFEEFZSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-10-12-9-20-15(2,3)16(12)14(17)13(10)21(18,19)11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3/t10-,12-,13+/m1/s1.
What are the key properties of (6S,7R,7aS)-6-(benzenesulfonyl)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(6S,7R,7aS)-6-(benzenesulfonyl)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 309.39 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,7aS)-6-(benzenesulfonyl)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 10913893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).