(2R,3S)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol

C27H29NO4S — CID 11397112

IUPAC(2R,3S)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol
SMILESOc1ccc([C@@H]2Sc3ccc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-18-22(30)10-13-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m1/s1
InChIKeyYFBBUNQHPDYKHQ-SXOMAYOGSA-N
MW463.60 g/mol
LogP5.93
Rot. Bonds6

About (2R,3S)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol

(2R,3S)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol (PubChem CID 11397112) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is (2R,3S)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol.

Molecular Properties

Compound Name(2R,3S)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol
PubChem CID11397112
Molecular FormulaC27H29NO4S
Molecular Weight463.60 g/mol
Exact Mass463.18
IUPAC Name(2R,3S)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol
SMILESOc1ccc([C@@H]2Sc3ccc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-18-22(30)10-13-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m1/s1
InChIKeyYFBBUNQHPDYKHQ-SXOMAYOGSA-N
XLogP5.93
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol?
The IUPAC name of (2R,3S)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol (CID 11397112) is (2R,3S)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol.
What is the SMILES notation for (2R,3S)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol?
The canonical SMILES for (2R,3S)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol is Oc1ccc([C@@H]2Sc3ccc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1.
What is the InChIKey of (2R,3S)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol?
The InChIKey is YFBBUNQHPDYKHQ-SXOMAYOGSA-N. The full InChI is InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-18-22(30)10-13-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m1/s1.
What are the key properties of (2R,3S)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol?
(2R,3S)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol has a molecular weight of 463.60 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol is sourced from PubChem (CID 11397112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).