(1S,2R,4E,6E)-2-bromo-1-hydroxy-1-phenylocta-4,6-dien-3-one

C14H15BrO2 — CID 15529073

IUPAC(1S,2R,4E,6E)-2-bromo-1-hydroxy-1-phenylocta-4,6-dien-3-one
SMILESC/C=C/C=C/C(=O)[C@H](Br)[C@@H](O)c1ccccc1
InChIInChI=1S/C14H15BrO2/c1-2-3-5-10-12(16)13(15)14(17)11-8-6-4-7-9-11/h2-10,13-14,17H,1H3/b3-2+,10-5+/t13-,14-/m0/s1
InChIKeyDVTZFSLASQETPW-CXKURIPNSA-N
MW295.18 g/mol
LogP3.18
Rot. Bonds5

About (1S,2R,4E,6E)-2-bromo-1-hydroxy-1-phenylocta-4,6-dien-3-one

(1S,2R,4E,6E)-2-bromo-1-hydroxy-1-phenylocta-4,6-dien-3-one (PubChem CID 15529073) has the molecular formula C14H15BrO2 and a molecular weight of 295.18 g/mol. Its IUPAC name is (1S,2R,4E,6E)-2-bromo-1-hydroxy-1-phenylocta-4,6-dien-3-one.

Molecular Properties

Compound Name(1S,2R,4E,6E)-2-bromo-1-hydroxy-1-phenylocta-4,6-dien-3-one
PubChem CID15529073
Molecular FormulaC14H15BrO2
Molecular Weight295.18 g/mol
Exact Mass294.03
IUPAC Name(1S,2R,4E,6E)-2-bromo-1-hydroxy-1-phenylocta-4,6-dien-3-one
SMILESC/C=C/C=C/C(=O)[C@H](Br)[C@@H](O)c1ccccc1
InChIInChI=1S/C14H15BrO2/c1-2-3-5-10-12(16)13(15)14(17)11-8-6-4-7-9-11/h2-10,13-14,17H,1H3/b3-2+,10-5+/t13-,14-/m0/s1
InChIKeyDVTZFSLASQETPW-CXKURIPNSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

carbon monoxide;(1S,2R,4E,6E)-1-hydroxy-2-methyl-1-phenylocta-4,6-dien-3-one;iron
CID 11291643
benzhydryl (2E,4E)-hexa-2,4-dienoate
CID 174540593
1-phenylhexa-2,4-dien-1-one
CID 57351073
(1R,2S)-2-amino-1-phenylpropan-1-ol;(Z)-but-2-enedioic acid
CID 76960503
1-phenylpent-3-ene-1,2-diol
CID 72819461
benzene;hexa-2,4-dienoic acid
CID 173310837
(2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 102368188
1,2-diphenylethane-1,2-diol
CID 159073808
6,7-dihydroxy-7-phenylhept-3-en-2-one
CID 142690833
1-amino-1-phenylocta-4,6-dien-2-ol
CID 123456345
(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one
CID 101138777
ethane;(2E,3Z,5Z)-2-ethylidene-1-phenylhepta-3,5-dien-1-one
CID 143624679

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4E,6E)-2-bromo-1-hydroxy-1-phenylocta-4,6-dien-3-one?
The IUPAC name of (1S,2R,4E,6E)-2-bromo-1-hydroxy-1-phenylocta-4,6-dien-3-one (CID 15529073) is (1S,2R,4E,6E)-2-bromo-1-hydroxy-1-phenylocta-4,6-dien-3-one.
What is the SMILES notation for (1S,2R,4E,6E)-2-bromo-1-hydroxy-1-phenylocta-4,6-dien-3-one?
The canonical SMILES for (1S,2R,4E,6E)-2-bromo-1-hydroxy-1-phenylocta-4,6-dien-3-one is C/C=C/C=C/C(=O)[C@H](Br)[C@@H](O)c1ccccc1.
What is the InChIKey of (1S,2R,4E,6E)-2-bromo-1-hydroxy-1-phenylocta-4,6-dien-3-one?
The InChIKey is DVTZFSLASQETPW-CXKURIPNSA-N. The full InChI is InChI=1S/C14H15BrO2/c1-2-3-5-10-12(16)13(15)14(17)11-8-6-4-7-9-11/h2-10,13-14,17H,1H3/b3-2+,10-5+/t13-,14-/m0/s1.
What are the key properties of (1S,2R,4E,6E)-2-bromo-1-hydroxy-1-phenylocta-4,6-dien-3-one?
(1S,2R,4E,6E)-2-bromo-1-hydroxy-1-phenylocta-4,6-dien-3-one has a molecular weight of 295.18 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4E,6E)-2-bromo-1-hydroxy-1-phenylocta-4,6-dien-3-one is sourced from PubChem (CID 15529073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).