(2R,3S)-3-cyclohepta-1,3,5,6-tetraen-1-yl-5-fluoro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol

C28H28FNO3S — CID 142819089

About (2R,3S)-3-cyclohepta-1,3,5,6-tetraen-1-yl-5-fluoro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol

(2R,3S)-3-cyclohepta-1,3,5,6-tetraen-1-yl-5-fluoro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol (PubChem CID 142819089) has the molecular formula C28H28FNO3S and a molecular weight of 477.60 g/mol. Its IUPAC name is (2R,3S)-3-cyclohepta-1,3,5,6-tetraen-1-yl-5-fluoro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol.

Molecular Properties

• Compound Name: (2R,3S)-3-cyclohepta-1,3,5,6-tetraen-1-yl-5-fluoro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol
• PubChem CID: 142819089
• Molecular Formula: C28H28FNO3S
• Molecular Weight: 477.60 g/mol
• Exact Mass: 477.18
• IUPAC Name: (2R,3S)-3-cyclohepta-1,3,5,6-tetraen-1-yl-5-fluoro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol
• SMILES: Oc1cc(F)c2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)[C@H](C1=CC=CC=C=C1)S2
• InChI: InChI=1S/C28H28FNO3S/c29-24-18-22(31)19-25-28(24)34-27(21-8-4-1-2-5-9-21)26(33-25)20-10-12-23(13-11-20)32-17-16-30-14-6-3-7-15-30/h1-2,4,8-13,18-19,26-27,31H,3,6-7,14-17H2/t26-,27+/m1/s1
• InChIKey: GKQWJHOUCIYMDV-SXOMAYOGSA-N
• XLogP: 6.20
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.60
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-cyclohepta-1,3,5,6-tetraen-1-yl-5-fluoro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol?

The IUPAC name of (2R,3S)-3-cyclohepta-1,3,5,6-tetraen-1-yl-5-fluoro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol (CID 142819089) is (2R,3S)-3-cyclohepta-1,3,5,6-tetraen-1-yl-5-fluoro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol.

What is the SMILES notation for (2R,3S)-3-cyclohepta-1,3,5,6-tetraen-1-yl-5-fluoro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol?

The canonical SMILES for (2R,3S)-3-cyclohepta-1,3,5,6-tetraen-1-yl-5-fluoro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol is Oc1cc(F)c2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)[C@H](C1=CC=CC=C=C1)S2.

What is the InChIKey of (2R,3S)-3-cyclohepta-1,3,5,6-tetraen-1-yl-5-fluoro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol?

The InChIKey is GKQWJHOUCIYMDV-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H28FNO3S/c29-24-18-22(31)19-25-28(24)34-27(21-8-4-1-2-5-9-21)26(33-25)20-10-12-23(13-11-20)32-17-16-30-14-6-3-7-15-30/h1-2,4,8-13,18-19,26-27,31H,3,6-7,14-17H2/t26-,27+/m1/s1.

What are the key properties of (2R,3S)-3-cyclohepta-1,3,5,6-tetraen-1-yl-5-fluoro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol?

(2R,3S)-3-cyclohepta-1,3,5,6-tetraen-1-yl-5-fluoro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol has a molecular weight of 477.60 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-cyclohepta-1,3,5,6-tetraen-1-yl-5-fluoro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol is sourced from PubChem (CID 142819089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).