[4-[(2R,3S)-2,3-dideuterio-3-hydroxybutyl]phenyl] acetate

C12H16O3 — CID 10584569

IUPAC[4-[(2R,3S)-2,3-dideuterio-3-hydroxybutyl]phenyl] acetate
SMILES[2H][C@H](Cc1ccc(OC(C)=O)cc1)[C@]([2H])(C)O
InChIInChI=1S/C12H16O3/c1-9(13)3-4-11-5-7-12(8-6-11)15-10(2)14/h5-9,13H,3-4H2,1-2H3/t9-/m0/s1/i3D,9D/t3-,9+/m1
InChIKeyNQWRBKVDLUSZBH-FCFVHBOTSA-N
MW210.27 g/mol
LogP1.93
Rot. Bonds4

About [4-[(2R,3S)-2,3-dideuterio-3-hydroxybutyl]phenyl] acetate

[4-[(2R,3S)-2,3-dideuterio-3-hydroxybutyl]phenyl] acetate (PubChem CID 10584569) has the molecular formula C12H16O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [4-[(2R,3S)-2,3-dideuterio-3-hydroxybutyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2R,3S)-2,3-dideuterio-3-hydroxybutyl]phenyl] acetate
PubChem CID10584569
Molecular FormulaC12H16O3
Molecular Weight210.27 g/mol
Exact Mass210.12
IUPAC Name[4-[(2R,3S)-2,3-dideuterio-3-hydroxybutyl]phenyl] acetate
SMILES[2H][C@H](Cc1ccc(OC(C)=O)cc1)[C@]([2H])(C)O
InChIInChI=1S/C12H16O3/c1-9(13)3-4-11-5-7-12(8-6-11)15-10(2)14/h5-9,13H,3-4H2,1-2H3/t9-/m0/s1/i3D,9D/t3-,9+/m1
InChIKeyNQWRBKVDLUSZBH-FCFVHBOTSA-N
XLogP1.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
[4-(2-chloroethyl)phenyl] acetate
CID 11847845
ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 163399694
[4-[(3R)-3-hydroxy-7-(4-methoxyphenyl)heptyl]phenyl] acetate
CID 46918951
(4-decylphenyl) acetate
CID 57064765
[4-(propan-2-ylsulfanylmethyl)phenyl] acetate
CID 164769807
[4-[(3S)-3-aminopentyl]phenyl] acetate
CID 70393777
[4-[3-[(2S)-2-methylbutoxy]propyl]phenyl] acetate
CID 57077990
[4-(3,4-dioxobutyl)phenyl] acetate
CID 171063043
[4-[4-[(2S)-2-methylbutoxy]butyl]phenyl] acetate
CID 57200301
[4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate
CID 172606367

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,3S)-2,3-dideuterio-3-hydroxybutyl]phenyl] acetate?
The IUPAC name of [4-[(2R,3S)-2,3-dideuterio-3-hydroxybutyl]phenyl] acetate (CID 10584569) is [4-[(2R,3S)-2,3-dideuterio-3-hydroxybutyl]phenyl] acetate.
What is the SMILES notation for [4-[(2R,3S)-2,3-dideuterio-3-hydroxybutyl]phenyl] acetate?
The canonical SMILES for [4-[(2R,3S)-2,3-dideuterio-3-hydroxybutyl]phenyl] acetate is [2H][C@H](Cc1ccc(OC(C)=O)cc1)[C@]([2H])(C)O.
What is the InChIKey of [4-[(2R,3S)-2,3-dideuterio-3-hydroxybutyl]phenyl] acetate?
The InChIKey is NQWRBKVDLUSZBH-FCFVHBOTSA-N. The full InChI is InChI=1S/C12H16O3/c1-9(13)3-4-11-5-7-12(8-6-11)15-10(2)14/h5-9,13H,3-4H2,1-2H3/t9-/m0/s1/i3D,9D/t3-,9+/m1.
What are the key properties of [4-[(2R,3S)-2,3-dideuterio-3-hydroxybutyl]phenyl] acetate?
[4-[(2R,3S)-2,3-dideuterio-3-hydroxybutyl]phenyl] acetate has a molecular weight of 210.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,3S)-2,3-dideuterio-3-hydroxybutyl]phenyl] acetate is sourced from PubChem (CID 10584569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).