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

C15H18Br2O4 — CID 23749492

IUPAC(E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6,6-dimethylhept-2-enoic acid
SMILESCC(C)(CC/C=C/C(=O)O)[C@H](O)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C15H18Br2O4/c1-15(2,6-4-3-5-12(18)19)14(21)10-7-9(16)8-11(17)13(10)20/h3,5,7-8,14,20-21H,4,6H2,1-2H3,(H,18,19)/b5-3+/t14-/m1/s1
InChIKeyVXBBIJITJNJOGX-LYKUJDHUSA-N
MW422.11 g/mol
LogP4.40
Rot. Bonds6

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

(E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6,6-dimethylhept-2-enoic acid (PubChem CID 23749492) has the molecular formula C15H18Br2O4 and a molecular weight of 422.11 g/mol. Its IUPAC name is (E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6,6-dimethylhept-2-enoic acid.

Molecular Properties

Compound Name(E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6,6-dimethylhept-2-enoic acid
PubChem CID23749492
Molecular FormulaC15H18Br2O4
Molecular Weight422.11 g/mol
Exact Mass419.96
IUPAC Name(E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6,6-dimethylhept-2-enoic acid
SMILESCC(C)(CC/C=C/C(=O)O)[C@H](O)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C15H18Br2O4/c1-15(2,6-4-3-5-12(18)19)14(21)10-7-9(16)8-11(17)13(10)20/h3,5,7-8,14,20-21H,4,6H2,1-2H3,(H,18,19)/b5-3+/t14-/m1/s1
InChIKeyVXBBIJITJNJOGX-LYKUJDHUSA-N
XLogP4.40
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.11
LogP ≤ 54.40
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,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6,6-dimethylhept-2-enoic acid?
The IUPAC name of (E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6,6-dimethylhept-2-enoic acid (CID 23749492) is (E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6,6-dimethylhept-2-enoic acid.
What is the SMILES notation for (E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6,6-dimethylhept-2-enoic acid?
The canonical SMILES for (E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6,6-dimethylhept-2-enoic acid is CC(C)(CC/C=C/C(=O)O)[C@H](O)c1cc(Br)cc(Br)c1O.
What is the InChIKey of (E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6,6-dimethylhept-2-enoic acid?
The InChIKey is VXBBIJITJNJOGX-LYKUJDHUSA-N. The full InChI is InChI=1S/C15H18Br2O4/c1-15(2,6-4-3-5-12(18)19)14(21)10-7-9(16)8-11(17)13(10)20/h3,5,7-8,14,20-21H,4,6H2,1-2H3,(H,18,19)/b5-3+/t14-/m1/s1.
What are the key properties of (E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6,6-dimethylhept-2-enoic acid?
(E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6,6-dimethylhept-2-enoic acid has a molecular weight of 422.11 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-7-hydroxy-6,6-dimethylhept-2-enoic acid is sourced from PubChem (CID 23749492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).