(2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-4-ium-6-ol

C27H30NO4S+ — CID 142819059

IUPAC(2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-4-ium-6-ol
SMILESOc1cccc([C@H]2[SH+]c3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCCC3)cc2)c1
InChIInChI=1S/C27H29NO4S/c29-21-6-4-5-20(17-21)27-26(32-24-12-9-22(30)18-25(24)33-27)19-7-10-23(11-8-19)31-16-15-28-13-2-1-3-14-28/h4-12,17-18,26-27,29-30H,1-3,13-16H2/p+1/t26-,27+/m0/s1
InChIKeyNAULYXADLNIEES-RRPNLBNLSA-O
MW464.61 g/mol
LogP5.01
Rot. Bonds6

About (2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-4-ium-6-ol

(2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-4-ium-6-ol (PubChem CID 142819059) has the molecular formula C27H30NO4S+ and a molecular weight of 464.61 g/mol. Its IUPAC name is (2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-4-ium-6-ol.

Molecular Properties

Compound Name(2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-4-ium-6-ol
PubChem CID142819059
Molecular FormulaC27H30NO4S+
Molecular Weight464.61 g/mol
Exact Mass464.19
IUPAC Name(2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-4-ium-6-ol
SMILESOc1cccc([C@H]2[SH+]c3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCCC3)cc2)c1
InChIInChI=1S/C27H29NO4S/c29-21-6-4-5-20(17-21)27-26(32-24-12-9-22(30)18-25(24)33-27)19-7-10-23(11-8-19)31-16-15-28-13-2-1-3-14-28/h4-12,17-18,26-27,29-30H,1-3,13-16H2/p+1/t26-,27+/m0/s1
InChIKeyNAULYXADLNIEES-RRPNLBNLSA-O
XLogP5.01
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 142952766
(2S,3R)-3-(4-hydroxyphenyl)-4-nitroso-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 91932832
4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenol
CID 46227281
(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
5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol
CID 10207063
(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
(2S,3R)-5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride
CID 10128531
2-[4-(2-piperidin-1-ylethoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol
CID 150942360
3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-7-ol;hydrochloride
CID 19609528
2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol
CID 54766104
(2S,3S,4S)-4-ethyl-3-(4-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 11431419

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-4-ium-6-ol?
The IUPAC name of (2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-4-ium-6-ol (CID 142819059) is (2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-4-ium-6-ol.
What is the SMILES notation for (2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-4-ium-6-ol?
The canonical SMILES for (2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-4-ium-6-ol is Oc1cccc([C@H]2[SH+]c3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCCC3)cc2)c1.
What is the InChIKey of (2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-4-ium-6-ol?
The InChIKey is NAULYXADLNIEES-RRPNLBNLSA-O. The full InChI is InChI=1S/C27H29NO4S/c29-21-6-4-5-20(17-21)27-26(32-24-12-9-22(30)18-25(24)33-27)19-7-10-23(11-8-19)31-16-15-28-13-2-1-3-14-28/h4-12,17-18,26-27,29-30H,1-3,13-16H2/p+1/t26-,27+/m0/s1.
What are the key properties of (2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-4-ium-6-ol?
(2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-4-ium-6-ol has a molecular weight of 464.61 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-4-ium-6-ol is sourced from PubChem (CID 142819059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).