[(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanesulfinate

C24H21BrNO6S- — CID 146546631

IUPAC[(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanesulfinate
SMILESCOc1cncc2c1[C@]1(O)[C@@H](O)[C@H](CS(=O)[O-])[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C24H22BrNO6S/c1-31-18-11-26-12-19-21(18)23(28)22(27)17(13-33(29)30)20(14-5-3-2-4-6-14)24(23,32-19)15-7-9-16(25)10-8-15/h2-12,17,20,22,27-28H,13H2,1H3,(H,29,30)/p-1/t17-,20-,22+,23+,24+/m1/s1
InChIKeyMSPREYPERREAKN-ITVDOYENSA-M
MW531.40 g/mol
LogP2.98
Rot. Bonds5

About [(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanesulfinate

[(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanesulfinate (PubChem CID 146546631) has the molecular formula C24H21BrNO6S- and a molecular weight of 531.40 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanesulfinate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanesulfinate
PubChem CID146546631
Molecular FormulaC24H21BrNO6S-
Molecular Weight531.40 g/mol
Exact Mass530.03
IUPAC Name[(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanesulfinate
SMILESCOc1cncc2c1[C@]1(O)[C@@H](O)[C@H](CS(=O)[O-])[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C24H22BrNO6S/c1-31-18-11-26-12-19-21(18)23(28)22(27)17(13-33(29)30)20(14-5-3-2-4-6-14)24(23,32-19)15-7-9-16(25)10-8-15/h2-12,17,20,22,27-28H,13H2,1H3,(H,29,30)/p-1/t17-,20-,22+,23+,24+/m1/s1
InChIKeyMSPREYPERREAKN-ITVDOYENSA-M
XLogP2.98
TPSA111.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanesulfinate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanesulfinate?
The IUPAC name of [(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanesulfinate (CID 146546631) is [(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanesulfinate.
What is the SMILES notation for [(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanesulfinate?
The canonical SMILES for [(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanesulfinate is COc1cncc2c1[C@]1(O)[C@@H](O)[C@H](CS(=O)[O-])[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of [(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanesulfinate?
The InChIKey is MSPREYPERREAKN-ITVDOYENSA-M. The full InChI is InChI=1S/C24H22BrNO6S/c1-31-18-11-26-12-19-21(18)23(28)22(27)17(13-33(29)30)20(14-5-3-2-4-6-14)24(23,32-19)15-7-9-16(25)10-8-15/h2-12,17,20,22,27-28H,13H2,1H3,(H,29,30)/p-1/t17-,20-,22+,23+,24+/m1/s1.
What are the key properties of [(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanesulfinate?
[(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanesulfinate has a molecular weight of 531.40 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanesulfinate is sourced from PubChem (CID 146546631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).