(6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one

C25H33NO4 — CID 58109698

IUPAC(6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(CC(C)(C)O)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIInChI=1S/C25H33NO4/c1-19(21-12-10-20(11-13-21)18-24(2,3)29)26-16-15-25(14-7-17-27,30-23(26)28)22-8-5-4-6-9-22/h4-6,8-13,19,27,29H,7,14-18H2,1-3H3/t19-,25+/m0/s1
InChIKeyAOHUCFUOVXHCLK-UQBPGWFLSA-N
MW411.54 g/mol
LogP4.57
Rot. Bonds8

About (6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one

(6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 58109698) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is (6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID58109698
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name(6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(CC(C)(C)O)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIInChI=1S/C25H33NO4/c1-19(21-12-10-20(11-13-21)18-24(2,3)29)26-16-15-25(14-7-17-27,30-23(26)28)22-8-5-4-6-9-22/h4-6,8-13,19,27,29H,7,14-18H2,1-3H3/t19-,25+/m0/s1
InChIKeyAOHUCFUOVXHCLK-UQBPGWFLSA-N
XLogP4.57
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one (CID 58109698) is (6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one is C[C@@H](c1ccc(CC(C)(C)O)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O.
What is the InChIKey of (6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is AOHUCFUOVXHCLK-UQBPGWFLSA-N. The full InChI is InChI=1S/C25H33NO4/c1-19(21-12-10-20(11-13-21)18-24(2,3)29)26-16-15-25(14-7-17-27,30-23(26)28)22-8-5-4-6-9-22/h4-6,8-13,19,27,29H,7,14-18H2,1-3H3/t19-,25+/m0/s1.
What are the key properties of (6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one?
(6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 411.54 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58109698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).