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

C14H17BrO4 — CID 23749502

IUPAC(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid
SMILESC[C@@H](CC/C=C/C(=O)O)[C@H](O)c1cc(Br)ccc1O
InChIInChI=1S/C14H17BrO4/c1-9(4-2-3-5-13(17)18)14(19)11-8-10(15)6-7-12(11)16/h3,5-9,14,16,19H,2,4H2,1H3,(H,17,18)/b5-3+/t9-,14-/m0/s1
InChIKeyHRWBTZSXTSHXMT-VHJHEKAJSA-N
MW329.19 g/mol
LogP3.25
Rot. Bonds6

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

(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid (PubChem CID 23749502) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid
PubChem CID23749502
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid
SMILESC[C@@H](CC/C=C/C(=O)O)[C@H](O)c1cc(Br)ccc1O
InChIInChI=1S/C14H17BrO4/c1-9(4-2-3-5-13(17)18)14(19)11-8-10(15)6-7-12(11)16/h3,5-9,14,16,19H,2,4H2,1H3,(H,17,18)/b5-3+/t9-,14-/m0/s1
InChIKeyHRWBTZSXTSHXMT-VHJHEKAJSA-N
XLogP3.25
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.25
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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Frequently Asked Questions

What is the IUPAC name of (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid?
The IUPAC name of (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid (CID 23749502) is (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid.
What is the SMILES notation for (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid?
The canonical SMILES for (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid is C[C@@H](CC/C=C/C(=O)O)[C@H](O)c1cc(Br)ccc1O.
What is the InChIKey of (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid?
The InChIKey is HRWBTZSXTSHXMT-VHJHEKAJSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-9(4-2-3-5-13(17)18)14(19)11-8-10(15)6-7-12(11)16/h3,5-9,14,16,19H,2,4H2,1H3,(H,17,18)/b5-3+/t9-,14-/m0/s1.
What are the key properties of (E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid?
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.25, 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-(5-bromo-2-hydroxyphenyl)-7-hydroxy-6-methylhept-2-enoic acid is sourced from PubChem (CID 23749502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).