(3S,3aR,6aR)-3-(3-methylphenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide

C17H17NO4S — CID 12987305

IUPAC(3S,3aR,6aR)-3-(3-methylphenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide
SMILESCc1cccc([C@H]2[C@@H]3[C@@H](COS3(=O)=O)ON2c2ccccc2)c1
InChIInChI=1S/C17H17NO4S/c1-12-6-5-7-13(10-12)16-17-15(11-21-23(17,19)20)22-18(16)14-8-3-2-4-9-14/h2-10,15-17H,11H2,1H3/t15-,16+,17+/m1/s1
InChIKeyZLGXQWKOCXKHGN-IKGGRYGDSA-N
MW331.39 g/mol
LogP2.59
Rot. Bonds2

About (3S,3aR,6aR)-3-(3-methylphenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide

(3S,3aR,6aR)-3-(3-methylphenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide (PubChem CID 12987305) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(3-methylphenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide.

Molecular Properties

Compound Name(3S,3aR,6aR)-3-(3-methylphenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide
PubChem CID12987305
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name(3S,3aR,6aR)-3-(3-methylphenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide
SMILESCc1cccc([C@H]2[C@@H]3[C@@H](COS3(=O)=O)ON2c2ccccc2)c1
InChIInChI=1S/C17H17NO4S/c1-12-6-5-7-13(10-12)16-17-15(11-21-23(17,19)20)22-18(16)14-8-3-2-4-9-14/h2-10,15-17H,11H2,1H3/t15-,16+,17+/m1/s1
InChIKeyZLGXQWKOCXKHGN-IKGGRYGDSA-N
XLogP2.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3S,3aR,6aR)-3-(4-fluorophenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide
CID 12987302
methyl 2-[(3S,4R,5R)-5-(3-methylphenyl)-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-oxoacetate
CID 132504109
(3S,3aR,6aR)-5-(3-methylphenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98348982
2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23882855
2-(3-methylphenyl)-1,3-diphenylimidazolidine
CID 614021
5-(3-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3436422
3-(4-hydroxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3727727
(3S,3aR,6aS)-5-(3-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51409192
(3S,3aR,6aR)-5-(3-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124774824
(3R,3aS,6aS)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11887682
(3S,3aR,6aR)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6973211
(3S,3aR,6aS)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1384547

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-3-(3-methylphenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide?
The IUPAC name of (3S,3aR,6aR)-3-(3-methylphenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide (CID 12987305) is (3S,3aR,6aR)-3-(3-methylphenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide.
What is the SMILES notation for (3S,3aR,6aR)-3-(3-methylphenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide?
The canonical SMILES for (3S,3aR,6aR)-3-(3-methylphenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide is Cc1cccc([C@H]2[C@@H]3[C@@H](COS3(=O)=O)ON2c2ccccc2)c1.
What is the InChIKey of (3S,3aR,6aR)-3-(3-methylphenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide?
The InChIKey is ZLGXQWKOCXKHGN-IKGGRYGDSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-12-6-5-7-13(10-12)16-17-15(11-21-23(17,19)20)22-18(16)14-8-3-2-4-9-14/h2-10,15-17H,11H2,1H3/t15-,16+,17+/m1/s1.
What are the key properties of (3S,3aR,6aR)-3-(3-methylphenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide?
(3S,3aR,6aR)-3-(3-methylphenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide has a molecular weight of 331.39 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-3-(3-methylphenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide is sourced from PubChem (CID 12987305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).