(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)

C221H242N8O32S8 — CID 158715289

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;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)
SMILESCC1(C)CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1.CC1(C)CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3cccc(O)c3)cc2)C1.CC1(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.C[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1.C[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1.C[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3cccc(O)c3)cc2)C1
InChIInChI=1S/5C28H31NO4S.3C27H29NO4S/c1-28(2)13-14-29(18-28)15-16-32-23-10-5-19(6-11-23)26-27(20-3-7-21(30)8-4-20)34-25-17-22(31)9-12-24(25)33-26;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;2*1-28(2)12-13-29(18-28)14-15-32-23-9-6-19(7-10-23)26-27(20-4-3-5-21(30)16-20)34-25-17-22(31)8-11-24(25)33-26;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*1-18-12-13-28(17-18)14-15-31-23-9-4-19(5-10-23)26-27(20-2-6-21(29)7-3-20)33-25-16-22(30)8-11-24(25)32-26;1-18-11-12-28(17-18)13-14-31-23-8-5-19(6-9-23)26-27(20-3-2-4-21(29)15-20)33-25-16-22(30)7-10-24(25)32-26/h3-12,17,26-27,30-31H,13-16,18H2,1-2H3;3-12,17-19,27-28,30-31H,13-16H2,1-2H3;2*3-11,16-17,26-27,30-31H,12-15,18H2,1-2H3;3-11,16-19,27-28,30-31H,12-15H2,1-2H3;2*2-11,16,18,26-27,29-30H,12-15,17H2,1H3;2-10,15-16,18,26-27,29-30H,11-14,17H2,1H3/t26-,27+;18-,19+,27-,28+;2*26-,27+;18-,19+,27-,28+;3*18-,26-,27+/m00000000/s1
InChIKeyIJFSDMWFTVXVFO-IPXOTDNUSA-N
MW3778.93 g/mol
LogP48.23
Rot. Bonds48

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;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)

(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) (PubChem CID 158715289) has the molecular formula C221H242N8O32S8 and a molecular weight of 3778.93 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;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).

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;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)
PubChem CID158715289
Molecular FormulaC221H242N8O32S8
Molecular Weight3778.93 g/mol
Exact Mass3775.53
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;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)
SMILESCC1(C)CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1.CC1(C)CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3cccc(O)c3)cc2)C1.CC1(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.C[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1.C[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1.C[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3cccc(O)c3)cc2)C1
InChIInChI=1S/5C28H31NO4S.3C27H29NO4S/c1-28(2)13-14-29(18-28)15-16-32-23-10-5-19(6-11-23)26-27(20-3-7-21(30)8-4-20)34-25-17-22(31)9-12-24(25)33-26;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;2*1-28(2)12-13-29(18-28)14-15-32-23-9-6-19(7-10-23)26-27(20-4-3-5-21(30)16-20)34-25-17-22(31)8-11-24(25)33-26;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*1-18-12-13-28(17-18)14-15-31-23-9-4-19(5-10-23)26-27(20-2-6-21(29)7-3-20)33-25-16-22(30)8-11-24(25)32-26;1-18-11-12-28(17-18)13-14-31-23-8-5-19(6-9-23)26-27(20-3-2-4-21(29)15-20)33-25-16-22(30)7-10-24(25)32-26/h3-12,17,26-27,30-31H,13-16,18H2,1-2H3;3-12,17-19,27-28,30-31H,13-16H2,1-2H3;2*3-11,16-17,26-27,30-31H,12-15,18H2,1-2H3;3-11,16-19,27-28,30-31H,12-15H2,1-2H3;2*2-11,16,18,26-27,29-30H,12-15,17H2,1H3;2-10,15-16,18,26-27,29-30H,11-14,17H2,1H3/t26-,27+;18-,19+,27-,28+;2*26-,27+;18-,19+,27-,28+;3*18-,26-,27+/m00000000/s1
InChIKeyIJFSDMWFTVXVFO-IPXOTDNUSA-N
XLogP48.23
TPSA497.28 Ų
H-Bond Donors16
H-Bond Acceptors48
Rotatable Bonds48
Heavy Atoms269
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003778.93
LogP ≤ 548.23
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;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) 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;(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
(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-[(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-(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-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10139666
(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)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 122631785
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)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10116761

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;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)?
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;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) 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;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).
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;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)?
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;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) is CC1(C)CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1.CC1(C)CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3cccc(O)c3)cc2)C1.CC1(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.C[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1.C[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1.C[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3cccc(O)c3)cc2)C1.
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;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)?
The InChIKey is IJFSDMWFTVXVFO-IPXOTDNUSA-N. The full InChI is InChI=1S/5C28H31NO4S.3C27H29NO4S/c1-28(2)13-14-29(18-28)15-16-32-23-10-5-19(6-11-23)26-27(20-3-7-21(30)8-4-20)34-25-17-22(31)9-12-24(25)33-26;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;2*1-28(2)12-13-29(18-28)14-15-32-23-9-6-19(7-10-23)26-27(20-4-3-5-21(30)16-20)34-25-17-22(31)8-11-24(25)33-26;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*1-18-12-13-28(17-18)14-15-31-23-9-4-19(5-10-23)26-27(20-2-6-21(29)7-3-20)33-25-16-22(30)8-11-24(25)32-26;1-18-11-12-28(17-18)13-14-31-23-8-5-19(6-9-23)26-27(20-3-2-4-21(29)15-20)33-25-16-22(30)7-10-24(25)32-26/h3-12,17,26-27,30-31H,13-16,18H2,1-2H3;3-12,17-19,27-28,30-31H,13-16H2,1-2H3;2*3-11,16-17,26-27,30-31H,12-15,18H2,1-2H3;3-11,16-19,27-28,30-31H,12-15H2,1-2H3;2*2-11,16,18,26-27,29-30H,12-15,17H2,1H3;2-10,15-16,18,26-27,29-30H,11-14,17H2,1H3/t26-,27+;18-,19+,27-,28+;2*26-,27+;18-,19+,27-,28+;3*18-,26-,27+/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;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)?
(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) has a molecular weight of 3778.93 g/mol, XLogP of 48.23, 48 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;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) is sourced from PubChem (CID 158715289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).