(2S,3R)-2,3-dihydroxy-1-phenyloct-7-en-1-one

C14H18O3 — CID 59086537

IUPAC(2S,3R)-2,3-dihydroxy-1-phenyloct-7-en-1-one
SMILESC=CCCC[C@@H](O)[C@H](O)C(=O)c1ccccc1
InChIInChI=1S/C14H18O3/c1-2-3-5-10-12(15)14(17)13(16)11-8-6-4-7-9-11/h2,4,6-9,12,14-15,17H,1,3,5,10H2/t12-,14+/m1/s1
InChIKeyMQTAKBBJDROKBG-OCCSQVGLSA-N
MW234.30 g/mol
LogP1.95
Rot. Bonds7

About (2S,3R)-2,3-dihydroxy-1-phenyloct-7-en-1-one

(2S,3R)-2,3-dihydroxy-1-phenyloct-7-en-1-one (PubChem CID 59086537) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is (2S,3R)-2,3-dihydroxy-1-phenyloct-7-en-1-one.

Molecular Properties

Compound Name(2S,3R)-2,3-dihydroxy-1-phenyloct-7-en-1-one
PubChem CID59086537
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name(2S,3R)-2,3-dihydroxy-1-phenyloct-7-en-1-one
SMILESC=CCCC[C@@H](O)[C@H](O)C(=O)c1ccccc1
InChIInChI=1S/C14H18O3/c1-2-3-5-10-12(15)14(17)13(16)11-8-6-4-7-9-11/h2,4,6-9,12,14-15,17H,1,3,5,10H2/t12-,14+/m1/s1
InChIKeyMQTAKBBJDROKBG-OCCSQVGLSA-N
XLogP1.95
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dihydroxy-1-phenyloct-7-en-1-one?
The IUPAC name of (2S,3R)-2,3-dihydroxy-1-phenyloct-7-en-1-one (CID 59086537) is (2S,3R)-2,3-dihydroxy-1-phenyloct-7-en-1-one.
What is the SMILES notation for (2S,3R)-2,3-dihydroxy-1-phenyloct-7-en-1-one?
The canonical SMILES for (2S,3R)-2,3-dihydroxy-1-phenyloct-7-en-1-one is C=CCCC[C@@H](O)[C@H](O)C(=O)c1ccccc1.
What is the InChIKey of (2S,3R)-2,3-dihydroxy-1-phenyloct-7-en-1-one?
The InChIKey is MQTAKBBJDROKBG-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-3-5-10-12(15)14(17)13(16)11-8-6-4-7-9-11/h2,4,6-9,12,14-15,17H,1,3,5,10H2/t12-,14+/m1/s1.
What are the key properties of (2S,3R)-2,3-dihydroxy-1-phenyloct-7-en-1-one?
(2S,3R)-2,3-dihydroxy-1-phenyloct-7-en-1-one has a molecular weight of 234.30 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dihydroxy-1-phenyloct-7-en-1-one is sourced from PubChem (CID 59086537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).