(1R,7R)-1-(5-bromo-2-hydroxyphenyl)-5,8-dimethylnona-3,4-diene-1,7-diol

C17H23BrO3 — CID 23946853

IUPAC(1R,7R)-1-(5-bromo-2-hydroxyphenyl)-5,8-dimethylnona-3,4-diene-1,7-diol
SMILESCC(=C=CC[C@@H](O)c1cc(Br)ccc1O)C[C@@H](O)C(C)C
InChIInChI=1S/C17H23BrO3/c1-11(2)17(21)9-12(3)5-4-6-15(19)14-10-13(18)7-8-16(14)20/h4,7-8,10-11,15,17,19-21H,6,9H2,1-3H3/t5?,15-,17-/m1/s1
InChIKeyKOMWEGDBUKDHNL-MSURPENWSA-N
MW355.27 g/mol
LogP4.09
Rot. Bonds6

About (1R,7R)-1-(5-bromo-2-hydroxyphenyl)-5,8-dimethylnona-3,4-diene-1,7-diol

(1R,7R)-1-(5-bromo-2-hydroxyphenyl)-5,8-dimethylnona-3,4-diene-1,7-diol (PubChem CID 23946853) has the molecular formula C17H23BrO3 and a molecular weight of 355.27 g/mol. Its IUPAC name is (1R,7R)-1-(5-bromo-2-hydroxyphenyl)-5,8-dimethylnona-3,4-diene-1,7-diol.

Molecular Properties

Compound Name(1R,7R)-1-(5-bromo-2-hydroxyphenyl)-5,8-dimethylnona-3,4-diene-1,7-diol
PubChem CID23946853
Molecular FormulaC17H23BrO3
Molecular Weight355.27 g/mol
Exact Mass354.08
IUPAC Name(1R,7R)-1-(5-bromo-2-hydroxyphenyl)-5,8-dimethylnona-3,4-diene-1,7-diol
SMILESCC(=C=CC[C@@H](O)c1cc(Br)ccc1O)C[C@@H](O)C(C)C
InChIInChI=1S/C17H23BrO3/c1-11(2)17(21)9-12(3)5-4-6-15(19)14-10-13(18)7-8-16(14)20/h4,7-8,10-11,15,17,19-21H,6,9H2,1-3H3/t5?,15-,17-/m1/s1
InChIKeyKOMWEGDBUKDHNL-MSURPENWSA-N
XLogP4.09
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 113376022
ethyl 2-(5-bromo-2-hydroxyphenyl)-2-hydroxyacetate
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Frequently Asked Questions

What is the IUPAC name of (1R,7R)-1-(5-bromo-2-hydroxyphenyl)-5,8-dimethylnona-3,4-diene-1,7-diol?
The IUPAC name of (1R,7R)-1-(5-bromo-2-hydroxyphenyl)-5,8-dimethylnona-3,4-diene-1,7-diol (CID 23946853) is (1R,7R)-1-(5-bromo-2-hydroxyphenyl)-5,8-dimethylnona-3,4-diene-1,7-diol.
What is the SMILES notation for (1R,7R)-1-(5-bromo-2-hydroxyphenyl)-5,8-dimethylnona-3,4-diene-1,7-diol?
The canonical SMILES for (1R,7R)-1-(5-bromo-2-hydroxyphenyl)-5,8-dimethylnona-3,4-diene-1,7-diol is CC(=C=CC[C@@H](O)c1cc(Br)ccc1O)C[C@@H](O)C(C)C.
What is the InChIKey of (1R,7R)-1-(5-bromo-2-hydroxyphenyl)-5,8-dimethylnona-3,4-diene-1,7-diol?
The InChIKey is KOMWEGDBUKDHNL-MSURPENWSA-N. The full InChI is InChI=1S/C17H23BrO3/c1-11(2)17(21)9-12(3)5-4-6-15(19)14-10-13(18)7-8-16(14)20/h4,7-8,10-11,15,17,19-21H,6,9H2,1-3H3/t5?,15-,17-/m1/s1.
What are the key properties of (1R,7R)-1-(5-bromo-2-hydroxyphenyl)-5,8-dimethylnona-3,4-diene-1,7-diol?
(1R,7R)-1-(5-bromo-2-hydroxyphenyl)-5,8-dimethylnona-3,4-diene-1,7-diol has a molecular weight of 355.27 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R)-1-(5-bromo-2-hydroxyphenyl)-5,8-dimethylnona-3,4-diene-1,7-diol is sourced from PubChem (CID 23946853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).