(3R)-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-phenyl-1,4-dioxan-2-one

C18H15F3O4 — CID 139262658

IUPAC(3R)-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-phenyl-1,4-dioxan-2-one
SMILESO=C1OCCO[C@]1(c1ccccc1)[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3O4/c19-18(20,21)14-8-6-12(7-9-14)15(22)17(13-4-2-1-3-5-13)16(23)24-10-11-25-17/h1-9,15,22H,10-11H2/t15-,17+/m0/s1
InChIKeyDMGMXWCKYMQEKH-DOTOQJQBSA-N
MW352.31 g/mol
LogP3.21
Rot. Bonds3

About (3R)-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-phenyl-1,4-dioxan-2-one

(3R)-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-phenyl-1,4-dioxan-2-one (PubChem CID 139262658) has the molecular formula C18H15F3O4 and a molecular weight of 352.31 g/mol. Its IUPAC name is (3R)-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-phenyl-1,4-dioxan-2-one.

Molecular Properties

Compound Name(3R)-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-phenyl-1,4-dioxan-2-one
PubChem CID139262658
Molecular FormulaC18H15F3O4
Molecular Weight352.31 g/mol
Exact Mass352.09
IUPAC Name(3R)-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-phenyl-1,4-dioxan-2-one
SMILESO=C1OCCO[C@]1(c1ccccc1)[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3O4/c19-18(20,21)14-8-6-12(7-9-14)15(22)17(13-4-2-1-3-5-13)16(23)24-10-11-25-17/h1-9,15,22H,10-11H2/t15-,17+/m0/s1
InChIKeyDMGMXWCKYMQEKH-DOTOQJQBSA-N
XLogP3.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-phenyl-1,4-dioxan-2-one?
The IUPAC name of (3R)-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-phenyl-1,4-dioxan-2-one (CID 139262658) is (3R)-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-phenyl-1,4-dioxan-2-one.
What is the SMILES notation for (3R)-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-phenyl-1,4-dioxan-2-one?
The canonical SMILES for (3R)-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-phenyl-1,4-dioxan-2-one is O=C1OCCO[C@]1(c1ccccc1)[C@@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3R)-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-phenyl-1,4-dioxan-2-one?
The InChIKey is DMGMXWCKYMQEKH-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H15F3O4/c19-18(20,21)14-8-6-12(7-9-14)15(22)17(13-4-2-1-3-5-13)16(23)24-10-11-25-17/h1-9,15,22H,10-11H2/t15-,17+/m0/s1.
What are the key properties of (3R)-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-phenyl-1,4-dioxan-2-one?
(3R)-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-phenyl-1,4-dioxan-2-one has a molecular weight of 352.31 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-phenyl-1,4-dioxan-2-one is sourced from PubChem (CID 139262658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).