3-[(1S)-1-(3-hydroxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;3-[(1S)-1-(3-methoxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;sulfane

C39H48N2O6S2 — CID 159792259

IUPAC3-[(1S)-1-(3-hydroxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;3-[(1S)-1-(3-methoxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;sulfane
SMILESCOc1cccc([C@H](C)N2CCC(C)(c3ccccc3)OC2=O)c1.C[C@@H](c1cccc(O)c1)N1CCC(C)(c2ccccc2)OC1=O.S.S
InChIInChI=1S/C20H23NO3.C19H21NO3.2H2S/c1-15(16-8-7-11-18(14-16)23-3)21-13-12-20(2,24-19(21)22)17-9-5-4-6-10-17;1-14(15-7-6-10-17(21)13-15)20-12-11-19(2,23-18(20)22)16-8-4-3-5-9-16;;/h4-11,14-15H,12-13H2,1-3H3;3-10,13-14,21H,11-12H2,1-2H3;2*1H2/t15-,20?;14-,19?;;/m00../s1
InChIKeyNISDFHSHBZISCM-UHRGSZBJSA-N
MW704.96 g/mol
LogP8.95
Rot. Bonds7

About 3-[(1S)-1-(3-hydroxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;3-[(1S)-1-(3-methoxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;sulfane

3-[(1S)-1-(3-hydroxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;3-[(1S)-1-(3-methoxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;sulfane (PubChem CID 159792259) has the molecular formula C39H48N2O6S2 and a molecular weight of 704.96 g/mol. Its IUPAC name is 3-[(1S)-1-(3-hydroxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;3-[(1S)-1-(3-methoxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;sulfane.

Molecular Properties

Compound Name3-[(1S)-1-(3-hydroxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;3-[(1S)-1-(3-methoxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;sulfane
PubChem CID159792259
Molecular FormulaC39H48N2O6S2
Molecular Weight704.96 g/mol
Exact Mass704.30
IUPAC Name3-[(1S)-1-(3-hydroxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;3-[(1S)-1-(3-methoxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;sulfane
SMILESCOc1cccc([C@H](C)N2CCC(C)(c3ccccc3)OC2=O)c1.C[C@@H](c1cccc(O)c1)N1CCC(C)(c2ccccc2)OC1=O.S.S
InChIInChI=1S/C20H23NO3.C19H21NO3.2H2S/c1-15(16-8-7-11-18(14-16)23-3)21-13-12-20(2,24-19(21)22)17-9-5-4-6-10-17;1-14(15-7-6-10-17(21)13-15)20-12-11-19(2,23-18(20)22)16-8-4-3-5-9-16;;/h4-11,14-15H,12-13H2,1-3H3;3-10,13-14,21H,11-12H2,1-2H3;2*1H2/t15-,20?;14-,19?;;/m00../s1
InChIKeyNISDFHSHBZISCM-UHRGSZBJSA-N
XLogP8.95
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.96
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1S)-1-(3-hydroxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;3-[(1S)-1-(3-methoxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;sulfane with MolForge

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Related Compounds

2-[3-[(1S)-1-[(6R)-6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenoxy]acetic acid
CID 66857552
(6S)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one
CID 25182706
(6R)-3-[(1S)-1-[3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one
CID 68725051
ethyl 2-[3-[(1S)-1-[(6S)-6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenoxy]acetate
CID 66857031
(6S)-6-methyl-3-[(1S)-1-[3-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 68726926
(6S)-6-methyl-6-(3-methylphenyl)-3-[(1S)-1-phenylethyl]-1,3-oxazinan-2-one
CID 68726892
9-hydroxy-3-[(1S)-1-(3-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 160709287
3-[3-(3-methoxyphenyl)phenyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one
CID 25181597
6-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]-3-[(1S)-1-phenylethyl]-1,3-oxazinan-2-one
CID 58109710
(6S)-6-methyl-6-(2-methylphenyl)-3-[(1S)-1-phenylethyl]-1,3-oxazinan-2-one
CID 68725837
(3S)-1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-methoxyphenyl)-3-methylpyrrolidin-2-one
CID 11416114
2-(3-methoxyphenyl)-2-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylacetic acid
CID 136557938

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(3-hydroxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;3-[(1S)-1-(3-methoxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;sulfane?
The IUPAC name of 3-[(1S)-1-(3-hydroxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;3-[(1S)-1-(3-methoxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;sulfane (CID 159792259) is 3-[(1S)-1-(3-hydroxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;3-[(1S)-1-(3-methoxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;sulfane.
What is the SMILES notation for 3-[(1S)-1-(3-hydroxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;3-[(1S)-1-(3-methoxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;sulfane?
The canonical SMILES for 3-[(1S)-1-(3-hydroxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;3-[(1S)-1-(3-methoxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;sulfane is COc1cccc([C@H](C)N2CCC(C)(c3ccccc3)OC2=O)c1.C[C@@H](c1cccc(O)c1)N1CCC(C)(c2ccccc2)OC1=O.S.S.
What is the InChIKey of 3-[(1S)-1-(3-hydroxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;3-[(1S)-1-(3-methoxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;sulfane?
The InChIKey is NISDFHSHBZISCM-UHRGSZBJSA-N. The full InChI is InChI=1S/C20H23NO3.C19H21NO3.2H2S/c1-15(16-8-7-11-18(14-16)23-3)21-13-12-20(2,24-19(21)22)17-9-5-4-6-10-17;1-14(15-7-6-10-17(21)13-15)20-12-11-19(2,23-18(20)22)16-8-4-3-5-9-16;;/h4-11,14-15H,12-13H2,1-3H3;3-10,13-14,21H,11-12H2,1-2H3;2*1H2/t15-,20?;14-,19?;;/m00../s1.
What are the key properties of 3-[(1S)-1-(3-hydroxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;3-[(1S)-1-(3-methoxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;sulfane?
3-[(1S)-1-(3-hydroxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;3-[(1S)-1-(3-methoxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;sulfane has a molecular weight of 704.96 g/mol, XLogP of 8.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(3-hydroxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;3-[(1S)-1-(3-methoxyphenyl)ethyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one;sulfane is sourced from PubChem (CID 159792259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).