(3R)-6-deuterio-3-hydroxy-3-phenylhepta-4,5-dien-2-one

C13H14O2 — CID 101114644

IUPAC(3R)-6-deuterio-3-hydroxy-3-phenylhepta-4,5-dien-2-one
SMILES[2H]C(C)=C=C[C@](O)(C(C)=O)c1ccccc1
InChIInChI=1S/C13H14O2/c1-3-4-10-13(15,11(2)14)12-8-6-5-7-9-12/h3,5-10,15H,1-2H3/t4?,13-/m0/s1/i3D
InChIKeyLNCSYEPWMHXOBY-TTZMKPFTSA-N
MW203.26 g/mol
LogP2.19
Rot. Bonds3

About (3R)-6-deuterio-3-hydroxy-3-phenylhepta-4,5-dien-2-one

(3R)-6-deuterio-3-hydroxy-3-phenylhepta-4,5-dien-2-one (PubChem CID 101114644) has the molecular formula C13H14O2 and a molecular weight of 203.26 g/mol. Its IUPAC name is (3R)-6-deuterio-3-hydroxy-3-phenylhepta-4,5-dien-2-one.

Molecular Properties

Compound Name(3R)-6-deuterio-3-hydroxy-3-phenylhepta-4,5-dien-2-one
PubChem CID101114644
Molecular FormulaC13H14O2
Molecular Weight203.26 g/mol
Exact Mass203.11
IUPAC Name(3R)-6-deuterio-3-hydroxy-3-phenylhepta-4,5-dien-2-one
SMILES[2H]C(C)=C=C[C@](O)(C(C)=O)c1ccccc1
InChIInChI=1S/C13H14O2/c1-3-4-10-13(15,11(2)14)12-8-6-5-7-9-12/h3,5-10,15H,1-2H3/t4?,13-/m0/s1/i3D
InChIKeyLNCSYEPWMHXOBY-TTZMKPFTSA-N
XLogP2.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-hydroxy-3-phenylhepta-4,5-dien-2-one
CID 101114643
3-amino-3-phenylpentane-2,4-dione
CID 70119036
(E)-5-hydroxy-5,5-diphenylpent-3-en-2-one
CID 6268425
(2R)-2-hydroxy-3-oxo-2-phenylpropanoyl chloride
CID 142176021
2-hydroxy-3-oxo-2,3-diphenylpropanal
CID 87459670
1,1-diphenyl-1-pyridin-4-ylpropan-2-one
CID 123238663
3-hydroxy-2,2-dimethyl-4-oxo-3-phenylpentanoic acid
CID 57038280
(2S)-2-hydroxy-4,4-dimethyl-2-phenylpentan-3-one
CID 13275946
3-hydroxy-5-methyl-3-phenylhex-5-en-2-one
CID 11769614
(2R)-2-hydroxy-2-phenylpropanoic acid
CID 736858
ethane;2-hydroxy-2,2-diphenylacetic acid
CID 143307418
4,4-diphenylhexane-2,3,5-trione
CID 140640307

Frequently Asked Questions

What is the IUPAC name of (3R)-6-deuterio-3-hydroxy-3-phenylhepta-4,5-dien-2-one?
The IUPAC name of (3R)-6-deuterio-3-hydroxy-3-phenylhepta-4,5-dien-2-one (CID 101114644) is (3R)-6-deuterio-3-hydroxy-3-phenylhepta-4,5-dien-2-one.
What is the SMILES notation for (3R)-6-deuterio-3-hydroxy-3-phenylhepta-4,5-dien-2-one?
The canonical SMILES for (3R)-6-deuterio-3-hydroxy-3-phenylhepta-4,5-dien-2-one is [2H]C(C)=C=C[C@](O)(C(C)=O)c1ccccc1.
What is the InChIKey of (3R)-6-deuterio-3-hydroxy-3-phenylhepta-4,5-dien-2-one?
The InChIKey is LNCSYEPWMHXOBY-TTZMKPFTSA-N. The full InChI is InChI=1S/C13H14O2/c1-3-4-10-13(15,11(2)14)12-8-6-5-7-9-12/h3,5-10,15H,1-2H3/t4?,13-/m0/s1/i3D.
What are the key properties of (3R)-6-deuterio-3-hydroxy-3-phenylhepta-4,5-dien-2-one?
(3R)-6-deuterio-3-hydroxy-3-phenylhepta-4,5-dien-2-one has a molecular weight of 203.26 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-deuterio-3-hydroxy-3-phenylhepta-4,5-dien-2-one is sourced from PubChem (CID 101114644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).