1'-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione

C26H27NO5S — CID 46183956

IUPAC1'-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
SMILESCc1ccccc1OC[C@H](O)CN1CCC2(CC1)CSC1=C(O2)c2ccccc2C(=O)C1=O
InChIInChI=1S/C26H27NO5S/c1-17-6-2-5-9-21(17)31-15-18(28)14-27-12-10-26(11-13-27)16-33-25-23(30)22(29)19-7-3-4-8-20(19)24(25)32-26/h2-9,18,28H,10-16H2,1H3/t18-/m1/s1
InChIKeyJKTLJOWLVBNYRO-GOSISDBHSA-N
MW465.57 g/mol
LogP3.47
Rot. Bonds5

About 1'-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione

1'-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (PubChem CID 46183956) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is 1'-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.

Molecular Properties

Compound Name1'-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
PubChem CID46183956
Molecular FormulaC26H27NO5S
Molecular Weight465.57 g/mol
Exact Mass465.16
IUPAC Name1'-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
SMILESCc1ccccc1OC[C@H](O)CN1CCC2(CC1)CSC1=C(O2)c2ccccc2C(=O)C1=O
InChIInChI=1S/C26H27NO5S/c1-17-6-2-5-9-21(17)31-15-18(28)14-27-12-10-26(11-13-27)16-33-25-23(30)22(29)19-7-3-4-8-20(19)24(25)32-26/h2-9,18,28H,10-16H2,1H3/t18-/m1/s1
InChIKeyJKTLJOWLVBNYRO-GOSISDBHSA-N
XLogP3.47
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of 1'-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The IUPAC name of 1'-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (CID 46183956) is 1'-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.
What is the SMILES notation for 1'-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The canonical SMILES for 1'-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is Cc1ccccc1OC[C@H](O)CN1CCC2(CC1)CSC1=C(O2)c2ccccc2C(=O)C1=O.
What is the InChIKey of 1'-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The InChIKey is JKTLJOWLVBNYRO-GOSISDBHSA-N. The full InChI is InChI=1S/C26H27NO5S/c1-17-6-2-5-9-21(17)31-15-18(28)14-27-12-10-26(11-13-27)16-33-25-23(30)22(29)19-7-3-4-8-20(19)24(25)32-26/h2-9,18,28H,10-16H2,1H3/t18-/m1/s1.
What are the key properties of 1'-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
1'-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione has a molecular weight of 465.57 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is sourced from PubChem (CID 46183956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).