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

C15H13BrO4 — CID 162669768

IUPAC4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
SMILESOC[C@H]1c2cc(Br)ccc2O[C@@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C15H13BrO4/c16-9-2-4-14-10(6-9)11(7-17)15(20-14)8-1-3-12(18)13(19)5-8/h1-6,11,15,17-19H,7H2/t11-,15+/m0/s1
InChIKeyNWKMQVCGAHBQFZ-XHDPSFHLSA-N
MW337.17 g/mol
LogP3.07
Rot. Bonds2

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

4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol (PubChem CID 162669768) has the molecular formula C15H13BrO4 and a molecular weight of 337.17 g/mol. Its IUPAC name is 4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
PubChem CID162669768
Molecular FormulaC15H13BrO4
Molecular Weight337.17 g/mol
Exact Mass336.00
IUPAC Name4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
SMILESOC[C@H]1c2cc(Br)ccc2O[C@@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C15H13BrO4/c16-9-2-4-14-10(6-9)11(7-17)15(20-14)8-1-3-12(18)13(19)5-8/h1-6,11,15,17-19H,7H2/t11-,15+/m0/s1
InChIKeyNWKMQVCGAHBQFZ-XHDPSFHLSA-N
XLogP3.07
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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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
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
2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydrobenzofuran-7-ol
CID 187915

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol (CID 162669768) is 4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol is OC[C@H]1c2cc(Br)ccc2O[C@@H]1c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol?
The InChIKey is NWKMQVCGAHBQFZ-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H13BrO4/c16-9-2-4-14-10(6-9)11(7-17)15(20-14)8-1-3-12(18)13(19)5-8/h1-6,11,15,17-19H,7H2/t11-,15+/m0/s1.
What are the key properties of 4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol?
4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol has a molecular weight of 337.17 g/mol, XLogP of 3.07, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol is sourced from PubChem (CID 162669768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).