(2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol

C27H28FNO4S — CID 70849523

IUPAC(2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
SMILESC[C@@H](COc1ccc([C@@H]2Oc3ccc(O)c(F)c3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1
InChIInChI=1S/C27H28FNO4S/c1-17(29-14-2-3-15-29)16-32-21-10-6-18(7-11-21)25-26(19-4-8-20(30)9-5-19)34-27-23(33-25)13-12-22(31)24(27)28/h4-13,17,25-26,30-31H,2-3,14-16H2,1H3/t17-,25-,26+/m0/s1
InChIKeyYTXKCEIMZGDGCY-CQEOPILBSA-N
MW481.59 g/mol
LogP6.07
Rot. Bonds6

About (2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol

(2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol (PubChem CID 70849523) has the molecular formula C27H28FNO4S and a molecular weight of 481.59 g/mol. Its IUPAC name is (2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol.

Molecular Properties

Compound Name(2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
PubChem CID70849523
Molecular FormulaC27H28FNO4S
Molecular Weight481.59 g/mol
Exact Mass481.17
IUPAC Name(2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
SMILESC[C@@H](COc1ccc([C@@H]2Oc3ccc(O)c(F)c3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1
InChIInChI=1S/C27H28FNO4S/c1-17(29-14-2-3-15-29)16-32-21-10-6-18(7-11-21)25-26(19-4-8-20(30)9-5-19)34-27-23(33-25)13-12-22(31)24(27)28/h4-13,17,25-26,30-31H,2-3,14-16H2,1H3/t17-,25-,26+/m0/s1
InChIKeyYTXKCEIMZGDGCY-CQEOPILBSA-N
XLogP6.07
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol?
The IUPAC name of (2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol (CID 70849523) is (2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol.
What is the SMILES notation for (2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol?
The canonical SMILES for (2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol is C[C@@H](COc1ccc([C@@H]2Oc3ccc(O)c(F)c3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1.
What is the InChIKey of (2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol?
The InChIKey is YTXKCEIMZGDGCY-CQEOPILBSA-N. The full InChI is InChI=1S/C27H28FNO4S/c1-17(29-14-2-3-15-29)16-32-21-10-6-18(7-11-21)25-26(19-4-8-20(30)9-5-19)34-27-23(33-25)13-12-22(31)24(27)28/h4-13,17,25-26,30-31H,2-3,14-16H2,1H3/t17-,25-,26+/m0/s1.
What are the key properties of (2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol?
(2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol has a molecular weight of 481.59 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol is sourced from PubChem (CID 70849523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).