1'-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione

C29H33NO5S — CID 23654788

IUPAC1'-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
SMILESCC(C)(C)c1ccc(OCC(O)CN2CCC3(CC2)CSC2=C(O3)c3ccccc3C(=O)C2=O)cc1
InChIInChI=1S/C29H33NO5S/c1-28(2,3)19-8-10-21(11-9-19)34-17-20(31)16-30-14-12-29(13-15-30)18-36-27-25(33)24(32)22-6-4-5-7-23(22)26(27)35-29/h4-11,20,31H,12-18H2,1-3H3
InChIKeyCPBNZUBZIGFVIC-UHFFFAOYSA-N
MW507.65 g/mol
LogP4.46
Rot. Bonds5

About 1'-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione

1'-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (PubChem CID 23654788) has the molecular formula C29H33NO5S and a molecular weight of 507.65 g/mol. Its IUPAC name is 1'-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.

Molecular Properties

Compound Name1'-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
PubChem CID23654788
Molecular FormulaC29H33NO5S
Molecular Weight507.65 g/mol
Exact Mass507.21
IUPAC Name1'-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
SMILESCC(C)(C)c1ccc(OCC(O)CN2CCC3(CC2)CSC2=C(O3)c3ccccc3C(=O)C2=O)cc1
InChIInChI=1S/C29H33NO5S/c1-28(2,3)19-8-10-21(11-9-19)34-17-20(31)16-30-14-12-29(13-15-30)18-36-27-25(33)24(32)22-6-4-5-7-23(22)26(27)35-29/h4-11,20,31H,12-18H2,1-3H3
InChIKeyCPBNZUBZIGFVIC-UHFFFAOYSA-N
XLogP4.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1'-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
CID 46183956
1'-(3-phenoxypropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
CID 23654871
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[2H-benzo[h][1,4]benzoxathiine-3,4'-piperidine]-5,6-dione
CID 123349182
(2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 780135
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221
1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride
CID 2867039
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 34065761
2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenol
CID 29404375
1-(4-tert-butylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol
CID 18081693
1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770611
N-[[1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
CID 68586454

Frequently Asked Questions

What is the IUPAC name of 1'-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The IUPAC name of 1'-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (CID 23654788) is 1'-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.
What is the SMILES notation for 1'-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The canonical SMILES for 1'-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is CC(C)(C)c1ccc(OCC(O)CN2CCC3(CC2)CSC2=C(O3)c3ccccc3C(=O)C2=O)cc1.
What is the InChIKey of 1'-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The InChIKey is CPBNZUBZIGFVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5S/c1-28(2,3)19-8-10-21(11-9-19)34-17-20(31)16-30-14-12-29(13-15-30)18-36-27-25(33)24(32)22-6-4-5-7-23(22)26(27)35-29/h4-11,20,31H,12-18H2,1-3H3.
What are the key properties of 1'-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
1'-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione has a molecular weight of 507.65 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is sourced from PubChem (CID 23654788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).