(E,2S,3R)-1,2-dideuterio-5-phenylhex-4-ene-2,3-diol

C12H16O2 — CID 44613846

IUPAC(E,2S,3R)-1,2-dideuterio-5-phenylhex-4-ene-2,3-diol
SMILES[2H]C[C@]([2H])(O)[C@H](O)/C=C(\C)c1ccccc1
InChIInChI=1S/C12H16O2/c1-9(8-12(14)10(2)13)11-6-4-3-5-7-11/h3-8,10,12-14H,1-2H3/b9-8+/t10-,12+/m0/s1/i2D,10D
InChIKeyXAQLNNXDQJBIRJ-VJWXFCTQSA-N
MW194.27 g/mol
LogP1.83
Rot. Bonds4

About (E,2S,3R)-1,2-dideuterio-5-phenylhex-4-ene-2,3-diol

(E,2S,3R)-1,2-dideuterio-5-phenylhex-4-ene-2,3-diol (PubChem CID 44613846) has the molecular formula C12H16O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (E,2S,3R)-1,2-dideuterio-5-phenylhex-4-ene-2,3-diol.

Molecular Properties

Compound Name(E,2S,3R)-1,2-dideuterio-5-phenylhex-4-ene-2,3-diol
PubChem CID44613846
Molecular FormulaC12H16O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(E,2S,3R)-1,2-dideuterio-5-phenylhex-4-ene-2,3-diol
SMILES[2H]C[C@]([2H])(O)[C@H](O)/C=C(\C)c1ccccc1
InChIInChI=1S/C12H16O2/c1-9(8-12(14)10(2)13)11-6-4-3-5-7-11/h3-8,10,12-14H,1-2H3/b9-8+/t10-,12+/m0/s1/i2D,10D
InChIKeyXAQLNNXDQJBIRJ-VJWXFCTQSA-N
XLogP1.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-phenylpent-3-ene-1,2-diol
CID 67185961
4-methylhex-2-en-2-ylbenzene
CID 76543432
5-phenylhex-4-en-1-yn-3-ol
CID 130127782
1,1,1-trifluoro-4-phenylpent-3-en-2-ol
CID 54050164
(E,3R)-1,5-diphenylhex-4-en-3-ol
CID 15635013
(2E,4S,5R,6R)-5-methyl-2,6-diphenylocta-2,7-dien-4-ol
CID 11652243
(E)-2-[dimethyl(phenyl)silyl]-4-phenylpent-3-en-1-ol
CID 11011919
(1S)-1-dimethoxyphosphoryl-3-phenylbut-2-en-1-ol
CID 57315099
[(E)-but-2-en-2-yl]benzene;ethane;propane
CID 144534728
4-phenyl-2-propan-2-ylpent-3-enoic acid
CID 54028132
[(E)-4-ethenoxypent-2-en-2-yl]benzene
CID 134840505
1-methyl-4-(4-phenylpent-3-en-2-yl)benzene
CID 173216306

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-1,2-dideuterio-5-phenylhex-4-ene-2,3-diol?
The IUPAC name of (E,2S,3R)-1,2-dideuterio-5-phenylhex-4-ene-2,3-diol (CID 44613846) is (E,2S,3R)-1,2-dideuterio-5-phenylhex-4-ene-2,3-diol.
What is the SMILES notation for (E,2S,3R)-1,2-dideuterio-5-phenylhex-4-ene-2,3-diol?
The canonical SMILES for (E,2S,3R)-1,2-dideuterio-5-phenylhex-4-ene-2,3-diol is [2H]C[C@]([2H])(O)[C@H](O)/C=C(\C)c1ccccc1.
What is the InChIKey of (E,2S,3R)-1,2-dideuterio-5-phenylhex-4-ene-2,3-diol?
The InChIKey is XAQLNNXDQJBIRJ-VJWXFCTQSA-N. The full InChI is InChI=1S/C12H16O2/c1-9(8-12(14)10(2)13)11-6-4-3-5-7-11/h3-8,10,12-14H,1-2H3/b9-8+/t10-,12+/m0/s1/i2D,10D.
What are the key properties of (E,2S,3R)-1,2-dideuterio-5-phenylhex-4-ene-2,3-diol?
(E,2S,3R)-1,2-dideuterio-5-phenylhex-4-ene-2,3-diol has a molecular weight of 194.27 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-1,2-dideuterio-5-phenylhex-4-ene-2,3-diol is sourced from PubChem (CID 44613846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).