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

C29H33NO5S — CID 123349182

IUPAC2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[2H-benzo[h][1,4]benzoxathiine-3,4'-piperidine]-5,6-dione
SMILESCC(C)(C)c1ccc(OCC(O)CC2OC3=C(SC24CCNCC4)C(=O)C(=O)c2ccccc23)cc1
InChIInChI=1S/C29H33NO5S/c1-28(2,3)18-8-10-20(11-9-18)34-17-19(31)16-23-29(12-14-30-15-13-29)36-27-25(33)24(32)21-6-4-5-7-22(21)26(27)35-23/h4-11,19,23,30-31H,12-17H2,1-3H3
InChIKeyQQEUCQNGBKQGPO-UHFFFAOYSA-N
MW507.65 g/mol
LogP4.50
Rot. Bonds5

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

2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[2H-benzo[h][1,4]benzoxathiine-3,4'-piperidine]-5,6-dione (PubChem CID 123349182) has the molecular formula C29H33NO5S and a molecular weight of 507.65 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[2H-benzo[h][1,4]benzoxathiine-3,4'-piperidine]-5,6-dione.

Molecular Properties

Compound Name2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[2H-benzo[h][1,4]benzoxathiine-3,4'-piperidine]-5,6-dione
PubChem CID123349182
Molecular FormulaC29H33NO5S
Molecular Weight507.65 g/mol
Exact Mass507.21
IUPAC Name2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[2H-benzo[h][1,4]benzoxathiine-3,4'-piperidine]-5,6-dione
SMILESCC(C)(C)c1ccc(OCC(O)CC2OC3=C(SC24CCNCC4)C(=O)C(=O)c2ccccc23)cc1
InChIInChI=1S/C29H33NO5S/c1-28(2,3)18-8-10-20(11-9-18)34-17-19(31)16-23-29(12-14-30-15-13-29)36-27-25(33)24(32)21-6-4-5-7-22(21)26(27)35-23/h4-11,19,23,30-31H,12-17H2,1-3H3
InChIKeyQQEUCQNGBKQGPO-UHFFFAOYSA-N
XLogP4.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 54.50
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[2H-benzo[h][1,4]benzoxathiine-3,4'-piperidine]-5,6-dione?
The IUPAC name of 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[2H-benzo[h][1,4]benzoxathiine-3,4'-piperidine]-5,6-dione (CID 123349182) is 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[2H-benzo[h][1,4]benzoxathiine-3,4'-piperidine]-5,6-dione.
What is the SMILES notation for 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[2H-benzo[h][1,4]benzoxathiine-3,4'-piperidine]-5,6-dione?
The canonical SMILES for 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[2H-benzo[h][1,4]benzoxathiine-3,4'-piperidine]-5,6-dione is CC(C)(C)c1ccc(OCC(O)CC2OC3=C(SC24CCNCC4)C(=O)C(=O)c2ccccc23)cc1.
What is the InChIKey of 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[2H-benzo[h][1,4]benzoxathiine-3,4'-piperidine]-5,6-dione?
The InChIKey is QQEUCQNGBKQGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5S/c1-28(2,3)18-8-10-20(11-9-18)34-17-19(31)16-23-29(12-14-30-15-13-29)36-27-25(33)24(32)21-6-4-5-7-22(21)26(27)35-23/h4-11,19,23,30-31H,12-17H2,1-3H3.
What are the key properties of 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[2H-benzo[h][1,4]benzoxathiine-3,4'-piperidine]-5,6-dione?
2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[2H-benzo[h][1,4]benzoxathiine-3,4'-piperidine]-5,6-dione has a molecular weight of 507.65 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[2H-benzo[h][1,4]benzoxathiine-3,4'-piperidine]-5,6-dione is sourced from PubChem (CID 123349182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).