2-[4-[2-(2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol

C28H29NO4S — CID 75010283

IUPAC2-[4-[2-(2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
SMILESOc1ccc(C2Sc3cc(O)ccc3OC2c2ccc(OCCN3CC4(CCC4)C3)cc2)cc1
InChIInChI=1S/C28H29NO4S/c30-21-6-2-20(3-7-21)27-26(33-24-11-8-22(31)16-25(24)34-27)19-4-9-23(10-5-19)32-15-14-29-17-28(18-29)12-1-13-28/h2-11,16,26-27,30-31H,1,12-15,17-18H2
InChIKeyTZFOGJYLHDBPIJ-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.93
Rot. Bonds6

About 2-[4-[2-(2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol

2-[4-[2-(2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol (PubChem CID 75010283) has the molecular formula C28H29NO4S and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-[4-[2-(2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol.

Molecular Properties

Compound Name2-[4-[2-(2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
PubChem CID75010283
Molecular FormulaC28H29NO4S
Molecular Weight475.61 g/mol
Exact Mass475.18
IUPAC Name2-[4-[2-(2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
SMILESOc1ccc(C2Sc3cc(O)ccc3OC2c2ccc(OCCN3CC4(CCC4)C3)cc2)cc1
InChIInChI=1S/C28H29NO4S/c30-21-6-2-20(3-7-21)27-26(33-24-11-8-22(31)16-25(24)34-27)19-4-9-23(10-5-19)32-15-14-29-17-28(18-29)12-1-13-28/h2-11,16,26-27,30-31H,1,12-15,17-18H2
InChIKeyTZFOGJYLHDBPIJ-UHFFFAOYSA-N
XLogP5.93
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?
The IUPAC name of 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) is 2-[4-[2-(2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol.
What is the SMILES notation for 2-[4-[2-(2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?
The canonical SMILES for 2-[4-[2-(2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol is Oc1ccc(C2Sc3cc(O)ccc3OC2c2ccc(OCCN3CC4(CCC4)C3)cc2)cc1.
What is the InChIKey of 2-[4-[2-(2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?
The InChIKey is TZFOGJYLHDBPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4S/c30-21-6-2-20(3-7-21)27-26(33-24-11-8-22(31)16-25(24)34-27)19-4-9-23(10-5-19)32-15-14-29-17-28(18-29)12-1-13-28/h2-11,16,26-27,30-31H,1,12-15,17-18H2.
What are the key properties of 2-[4-[2-(2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol?
2-[4-[2-(2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol has a molecular weight of 475.61 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 2-[4-[2-(2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol is sourced from PubChem (CID 75010283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).