(E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid

C14H16Br2O4 — CID 23807561

IUPAC(E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid
SMILESC[C@@H](CC/C=C/C(=O)O)[C@H](O)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C14H16Br2O4/c1-8(4-2-3-5-12(17)18)13(19)10-6-9(15)7-11(16)14(10)20/h3,5-8,13,19-20H,2,4H2,1H3,(H,17,18)/b5-3+/t8-,13-/m0/s1
InChIKeyXQGCALWARCEHNQ-YKEUZCRDSA-N
MW408.09 g/mol
LogP4.01
Rot. Bonds6

About (E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid

(E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid (PubChem CID 23807561) has the molecular formula C14H16Br2O4 and a molecular weight of 408.09 g/mol. Its IUPAC name is (E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid
PubChem CID23807561
Molecular FormulaC14H16Br2O4
Molecular Weight408.09 g/mol
Exact Mass405.94
IUPAC Name(E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid
SMILESC[C@@H](CC/C=C/C(=O)O)[C@H](O)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C14H16Br2O4/c1-8(4-2-3-5-12(17)18)13(19)10-6-9(15)7-11(16)14(10)20/h3,5-8,13,19-20H,2,4H2,1H3,(H,17,18)/b5-3+/t8-,13-/m0/s1
InChIKeyXQGCALWARCEHNQ-YKEUZCRDSA-N
XLogP4.01
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Fumaryl monodibromoaspirin
CID 6438567
bis[(3,5-dibromo-2-hydroxyphenyl)methyl] (E)-but-2-enedioate
CID 66595332
3,5-Dibromo-2-hydroxycinnamaldehyde
CID 86259125
Ethyl 3-(3,5-dibromo-2,4-dihydroxyphenyl)prop-2-enoate
CID 90712555
4-Bromo-2-(1-hydroxy-3-methylbutyl)phenol
CID 102030577
(e)-3-(3,5-Dibromo-2,4-dihydroxyphenyl) acrylic acid ethyl ester
CID 102276715
(Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-sulfanylprop-2-enoic acid
CID 25148603
4-[(3,5-Dibromo-2-hydroxyphenyl)methoxy]-4-oxobut-2-enoic acid
CID 125059
(E)-3-(3,5-dibromo-2-hydroxyphenyl)prop-2-enal
CID 13285278
2,4-Dibromo-6-(1-hydroxyethyl)phenol
CID 16769985
(E)-3-(3,5-dibromo-2-hydroxyphenyl)prop-2-enoic acid
CID 18544306
3,5-Dibromosalicyl 3-butenoate
CID 21262206

Frequently Asked Questions

What is the IUPAC name of (E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid?
The IUPAC name of (E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid (CID 23807561) is (E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid.
What is the SMILES notation for (E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid?
The canonical SMILES for (E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid is C[C@@H](CC/C=C/C(=O)O)[C@H](O)c1cc(Br)cc(Br)c1O.
What is the InChIKey of (E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid?
The InChIKey is XQGCALWARCEHNQ-YKEUZCRDSA-N. The full InChI is InChI=1S/C14H16Br2O4/c1-8(4-2-3-5-12(17)18)13(19)10-6-9(15)7-11(16)14(10)20/h3,5-8,13,19-20H,2,4H2,1H3,(H,17,18)/b5-3+/t8-,13-/m0/s1.
What are the key properties of (E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid?
(E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid has a molecular weight of 408.09 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid is sourced from PubChem (CID 23807561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).