(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3R)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;bis((2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol)

C227H254N8O32S8 — CID 157459737

IUPAC(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3R)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;bis((2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol)
SMILESCC[C@@]1(C)CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1.CC[C@@]1(C)CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3cccc(O)c3)cc2)C1.CC[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1.CC[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1.CC[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3cccc(O)c3)cc2)C1.CC[C@]1(C)CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3cccc(O)c3)cc2)C1.C[C@@H]1[C@@H](C)CCN1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1.C[C@@H]1[C@@H](C)CCN1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2cccc(O)c2)cc1
InChIInChI=1S/3C29H33NO4S.5C28H31NO4S/c1-3-29(2)14-15-30(19-29)16-17-33-24-11-6-20(7-12-24)27-28(21-4-8-22(31)9-5-21)35-26-18-23(32)10-13-25(26)34-27;2*1-3-29(2)13-14-30(19-29)15-16-33-24-10-7-20(8-11-24)27-28(21-5-4-6-22(31)17-21)35-26-18-23(32)9-12-25(26)34-27;1-18-13-14-29(19(18)2)15-16-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-17-23(31)9-12-25(26)33-27;1-18-12-13-29(19(18)2)14-15-32-24-9-6-20(7-10-24)27-28(21-4-3-5-22(30)16-21)34-26-17-23(31)8-11-25(26)33-27;2*1-2-19-13-14-29(18-19)15-16-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-17-23(31)9-12-25(26)33-27;1-2-19-12-13-29(18-19)14-15-32-24-9-6-20(7-10-24)27-28(21-4-3-5-22(30)16-21)34-26-17-23(31)8-11-25(26)33-27/h4-13,18,27-28,31-32H,3,14-17,19H2,1-2H3;2*4-12,17-18,27-28,31-32H,3,13-16,19H2,1-2H3;3-12,17-19,27-28,30-31H,13-16H2,1-2H3;3-11,16-19,27-28,30-31H,12-15H2,1-2H3;2*3-12,17,19,27-28,30-31H,2,13-16,18H2,1H3;3-11,16-17,19,27-28,30-31H,2,12-15,18H2,1H3/t27-,28+,29-;27-,28+,29+;27-,28+,29-;2*18-,19+,27-,28+;3*19-,27-,28+/m00000000/s1
InChIKeyBTTVGMRPAGTILB-NBJGJBPKSA-N
MW3863.09 g/mol
LogP50.57
Rot. Bonds54

About (2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3R)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;bis((2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol)

(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3R)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;bis((2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol) (PubChem CID 157459737) has the molecular formula C227H254N8O32S8 and a molecular weight of 3863.09 g/mol. Its IUPAC name is (2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3R)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;bis((2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol).

Molecular Properties

Compound Name(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3R)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;bis((2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol)
PubChem CID157459737
Molecular FormulaC227H254N8O32S8
Molecular Weight3863.09 g/mol
Exact Mass3859.63
IUPAC Name(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3R)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;bis((2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol)
SMILESCC[C@@]1(C)CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1.CC[C@@]1(C)CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3cccc(O)c3)cc2)C1.CC[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1.CC[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1.CC[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3cccc(O)c3)cc2)C1.CC[C@]1(C)CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3cccc(O)c3)cc2)C1.C[C@@H]1[C@@H](C)CCN1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1.C[C@@H]1[C@@H](C)CCN1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2cccc(O)c2)cc1
InChIInChI=1S/3C29H33NO4S.5C28H31NO4S/c1-3-29(2)14-15-30(19-29)16-17-33-24-11-6-20(7-12-24)27-28(21-4-8-22(31)9-5-21)35-26-18-23(32)10-13-25(26)34-27;2*1-3-29(2)13-14-30(19-29)15-16-33-24-10-7-20(8-11-24)27-28(21-5-4-6-22(31)17-21)35-26-18-23(32)9-12-25(26)34-27;1-18-13-14-29(19(18)2)15-16-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-17-23(31)9-12-25(26)33-27;1-18-12-13-29(19(18)2)14-15-32-24-9-6-20(7-10-24)27-28(21-4-3-5-22(30)16-21)34-26-17-23(31)8-11-25(26)33-27;2*1-2-19-13-14-29(18-19)15-16-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-17-23(31)9-12-25(26)33-27;1-2-19-12-13-29(18-19)14-15-32-24-9-6-20(7-10-24)27-28(21-4-3-5-22(30)16-21)34-26-17-23(31)8-11-25(26)33-27/h4-13,18,27-28,31-32H,3,14-17,19H2,1-2H3;2*4-12,17-18,27-28,31-32H,3,13-16,19H2,1-2H3;3-12,17-19,27-28,30-31H,13-16H2,1-2H3;3-11,16-19,27-28,30-31H,12-15H2,1-2H3;2*3-12,17,19,27-28,30-31H,2,13-16,18H2,1H3;3-11,16-17,19,27-28,30-31H,2,12-15,18H2,1H3/t27-,28+,29-;27-,28+,29+;27-,28+,29-;2*18-,19+,27-,28+;3*19-,27-,28+/m00000000/s1
InChIKeyBTTVGMRPAGTILB-NBJGJBPKSA-N
XLogP50.57
TPSA497.28 Ų
H-Bond Donors16
H-Bond Acceptors48
Rotatable Bonds54
Heavy Atoms275
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003863.09
LogP ≤ 550.57
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1048

Analyze (2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3R)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;bis((2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol) with MolForge

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Related Compounds

(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;bis((2S,3R)-2-[4-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol);(2S,3R)-2-[4-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;bis((2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol)
CID 158715289
(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10140505
(2S,3R)-2-[4-[2-[(2R,3R)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10152507
(2S,3R)-2-[4-[2-[(2S,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10162678
(2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride
CID 10152337
(2S,3R)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 122631785
(2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10115709
(2S,3R)-2-[4-[2-[(2R,4R)-2,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10116530
(2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(2S)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10183234
(2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10139666
2-[4-[2-(2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 75010283
(2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 59120793

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3R)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;bis((2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol)?
The IUPAC name of (2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3R)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;bis((2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol) (CID 157459737) is (2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3R)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;bis((2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol).
What is the SMILES notation for (2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3R)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;bis((2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol)?
The canonical SMILES for (2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3R)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;bis((2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol) is CC[C@@]1(C)CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1.CC[C@@]1(C)CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3cccc(O)c3)cc2)C1.CC[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1.CC[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1.CC[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3cccc(O)c3)cc2)C1.CC[C@]1(C)CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3cccc(O)c3)cc2)C1.C[C@@H]1[C@@H](C)CCN1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1.C[C@@H]1[C@@H](C)CCN1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2cccc(O)c2)cc1.
What is the InChIKey of (2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3R)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;bis((2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol)?
The InChIKey is BTTVGMRPAGTILB-NBJGJBPKSA-N. The full InChI is InChI=1S/3C29H33NO4S.5C28H31NO4S/c1-3-29(2)14-15-30(19-29)16-17-33-24-11-6-20(7-12-24)27-28(21-4-8-22(31)9-5-21)35-26-18-23(32)10-13-25(26)34-27;2*1-3-29(2)13-14-30(19-29)15-16-33-24-10-7-20(8-11-24)27-28(21-5-4-6-22(31)17-21)35-26-18-23(32)9-12-25(26)34-27;1-18-13-14-29(19(18)2)15-16-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-17-23(31)9-12-25(26)33-27;1-18-12-13-29(19(18)2)14-15-32-24-9-6-20(7-10-24)27-28(21-4-3-5-22(30)16-21)34-26-17-23(31)8-11-25(26)33-27;2*1-2-19-13-14-29(18-19)15-16-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-17-23(31)9-12-25(26)33-27;1-2-19-12-13-29(18-19)14-15-32-24-9-6-20(7-10-24)27-28(21-4-3-5-22(30)16-21)34-26-17-23(31)8-11-25(26)33-27/h4-13,18,27-28,31-32H,3,14-17,19H2,1-2H3;2*4-12,17-18,27-28,31-32H,3,13-16,19H2,1-2H3;3-12,17-19,27-28,30-31H,13-16H2,1-2H3;3-11,16-19,27-28,30-31H,12-15H2,1-2H3;2*3-12,17,19,27-28,30-31H,2,13-16,18H2,1H3;3-11,16-17,19,27-28,30-31H,2,12-15,18H2,1H3/t27-,28+,29-;27-,28+,29+;27-,28+,29-;2*18-,19+,27-,28+;3*19-,27-,28+/m00000000/s1.
What are the key properties of (2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3R)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;bis((2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol)?
(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3R)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;bis((2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol) has a molecular weight of 3863.09 g/mol, XLogP of 50.57, 54 rotatable bonds, 16 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3R)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;bis((2S,3R)-2-[4-[2-[(3S)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol) is sourced from PubChem (CID 157459737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).