(3S,3aR,9bS)-7-methoxy-1-methyl-3-phenyl-3a,9b-dihydro-3H-[1,2]benzoxathiino[4,3-c][1,2]oxazole 4,4-dioxide

C17H17NO5S — CID 138974107

IUPAC(3S,3aR,9bS)-7-methoxy-1-methyl-3-phenyl-3a,9b-dihydro-3H-[1,2]benzoxathiino[4,3-c][1,2]oxazole 4,4-dioxide
SMILESCOc1ccc2c(c1)OS(=O)(=O)[C@H]1[C@H](c3ccccc3)ON(C)[C@@H]21
InChIInChI=1S/C17H17NO5S/c1-18-15-13-9-8-12(21-2)10-14(13)23-24(19,20)17(15)16(22-18)11-6-4-3-5-7-11/h3-10,15-17H,1-2H3/t15-,16-,17+/m0/s1
InChIKeyVGGDLBDACNNBMR-YESZJQIVSA-N
MW347.39 g/mol
LogP2.45
Rot. Bonds2

About (3S,3aR,9bS)-7-methoxy-1-methyl-3-phenyl-3a,9b-dihydro-3H-[1,2]benzoxathiino[4,3-c][1,2]oxazole 4,4-dioxide

(3S,3aR,9bS)-7-methoxy-1-methyl-3-phenyl-3a,9b-dihydro-3H-[1,2]benzoxathiino[4,3-c][1,2]oxazole 4,4-dioxide (PubChem CID 138974107) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is (3S,3aR,9bS)-7-methoxy-1-methyl-3-phenyl-3a,9b-dihydro-3H-[1,2]benzoxathiino[4,3-c][1,2]oxazole 4,4-dioxide.

Molecular Properties

Compound Name(3S,3aR,9bS)-7-methoxy-1-methyl-3-phenyl-3a,9b-dihydro-3H-[1,2]benzoxathiino[4,3-c][1,2]oxazole 4,4-dioxide
PubChem CID138974107
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name(3S,3aR,9bS)-7-methoxy-1-methyl-3-phenyl-3a,9b-dihydro-3H-[1,2]benzoxathiino[4,3-c][1,2]oxazole 4,4-dioxide
SMILESCOc1ccc2c(c1)OS(=O)(=O)[C@H]1[C@H](c3ccccc3)ON(C)[C@@H]21
InChIInChI=1S/C17H17NO5S/c1-18-15-13-9-8-12(21-2)10-14(13)23-24(19,20)17(15)16(22-18)11-6-4-3-5-7-11/h3-10,15-17H,1-2H3/t15-,16-,17+/m0/s1
InChIKeyVGGDLBDACNNBMR-YESZJQIVSA-N
XLogP2.45
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,9bS)-7-methoxy-1-methyl-3-phenyl-3a,9b-dihydro-3H-[1,2]benzoxathiino[4,3-c][1,2]oxazole 4,4-dioxide?
The IUPAC name of (3S,3aR,9bS)-7-methoxy-1-methyl-3-phenyl-3a,9b-dihydro-3H-[1,2]benzoxathiino[4,3-c][1,2]oxazole 4,4-dioxide (CID 138974107) is (3S,3aR,9bS)-7-methoxy-1-methyl-3-phenyl-3a,9b-dihydro-3H-[1,2]benzoxathiino[4,3-c][1,2]oxazole 4,4-dioxide.
What is the SMILES notation for (3S,3aR,9bS)-7-methoxy-1-methyl-3-phenyl-3a,9b-dihydro-3H-[1,2]benzoxathiino[4,3-c][1,2]oxazole 4,4-dioxide?
The canonical SMILES for (3S,3aR,9bS)-7-methoxy-1-methyl-3-phenyl-3a,9b-dihydro-3H-[1,2]benzoxathiino[4,3-c][1,2]oxazole 4,4-dioxide is COc1ccc2c(c1)OS(=O)(=O)[C@H]1[C@H](c3ccccc3)ON(C)[C@@H]21.
What is the InChIKey of (3S,3aR,9bS)-7-methoxy-1-methyl-3-phenyl-3a,9b-dihydro-3H-[1,2]benzoxathiino[4,3-c][1,2]oxazole 4,4-dioxide?
The InChIKey is VGGDLBDACNNBMR-YESZJQIVSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-18-15-13-9-8-12(21-2)10-14(13)23-24(19,20)17(15)16(22-18)11-6-4-3-5-7-11/h3-10,15-17H,1-2H3/t15-,16-,17+/m0/s1.
What are the key properties of (3S,3aR,9bS)-7-methoxy-1-methyl-3-phenyl-3a,9b-dihydro-3H-[1,2]benzoxathiino[4,3-c][1,2]oxazole 4,4-dioxide?
(3S,3aR,9bS)-7-methoxy-1-methyl-3-phenyl-3a,9b-dihydro-3H-[1,2]benzoxathiino[4,3-c][1,2]oxazole 4,4-dioxide has a molecular weight of 347.39 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,9bS)-7-methoxy-1-methyl-3-phenyl-3a,9b-dihydro-3H-[1,2]benzoxathiino[4,3-c][1,2]oxazole 4,4-dioxide is sourced from PubChem (CID 138974107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).