5-bromo-4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol

C16H14Br2O4 — CID 162661422

IUPAC5-bromo-4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
SMILESCOc1cc([C@H]2Oc3ccc(Br)cc3[C@@H]2CO)c(Br)cc1O
InChIInChI=1S/C16H14Br2O4/c1-21-15-5-10(12(18)6-13(15)20)16-11(7-19)9-4-8(17)2-3-14(9)22-16/h2-6,11,16,19-20H,7H2,1H3/t11-,16+/m0/s1
InChIKeyIRJLQSJPHUXERT-MEDUHNTESA-N
MW430.09 g/mol
LogP4.14
Rot. Bonds3

About 5-bromo-4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol

5-bromo-4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol (PubChem CID 162661422) has the molecular formula C16H14Br2O4 and a molecular weight of 430.09 g/mol. Its IUPAC name is 5-bromo-4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name5-bromo-4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
PubChem CID162661422
Molecular FormulaC16H14Br2O4
Molecular Weight430.09 g/mol
Exact Mass427.93
IUPAC Name5-bromo-4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
SMILESCOc1cc([C@H]2Oc3ccc(Br)cc3[C@@H]2CO)c(Br)cc1O
InChIInChI=1S/C16H14Br2O4/c1-21-15-5-10(12(18)6-13(15)20)16-11(7-19)9-4-8(17)2-3-14(9)22-16/h2-6,11,16,19-20H,7H2,1H3/t11-,16+/m0/s1
InChIKeyIRJLQSJPHUXERT-MEDUHNTESA-N
XLogP4.14
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.09
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-5-((1E)-3-hydroxy-1-propen-1-yl)-7-methoxy-3-benzofuranmethanol
CID 11078843
(7S,8R)-Dihydrodehydrodiconiferyl Alcohol
CID 384679
(+)-Dehydrodiconiferyl Alcohol
CID 11824478
4-(3-(Hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methoxyphenol
CID 4365980
Dehydrodiconiferyl alcohol
CID 5372367
Fragransol A
CID 14015411
Dihydrodehydroconiferyl alcohol, (7R,8S)-(-)-
CID 5274623
Cedrusin
CID 11210164
Fragransol B
CID 14015413
6-Bromo-3-[2,5-Dibromo-6-Hydroxy-3-(Hydroxymethyl)Phenoxy]-4-(Hydroxymethyl)Benzene-1,2-Diol
CID 10553876
4-O-Methylcedrusin
CID 44149614
4-[(2S,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 11595642

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
The IUPAC name of 5-bromo-4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol (CID 162661422) is 5-bromo-4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol.
What is the SMILES notation for 5-bromo-4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
The canonical SMILES for 5-bromo-4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol is COc1cc([C@H]2Oc3ccc(Br)cc3[C@@H]2CO)c(Br)cc1O.
What is the InChIKey of 5-bromo-4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
The InChIKey is IRJLQSJPHUXERT-MEDUHNTESA-N. The full InChI is InChI=1S/C16H14Br2O4/c1-21-15-5-10(12(18)6-13(15)20)16-11(7-19)9-4-8(17)2-3-14(9)22-16/h2-6,11,16,19-20H,7H2,1H3/t11-,16+/m0/s1.
What are the key properties of 5-bromo-4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
5-bromo-4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol has a molecular weight of 430.09 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol is sourced from PubChem (CID 162661422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).