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

C17H16Br2O4 — CID 162663528

IUPAC[(2S,3R)-5-bromo-2-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methanol
SMILESCOc1cc(Br)c([C@H]2Oc3ccc(Br)cc3[C@@H]2CO)cc1OC
InChIInChI=1S/C17H16Br2O4/c1-21-15-6-11(13(19)7-16(15)22-2)17-12(8-20)10-5-9(18)3-4-14(10)23-17/h3-7,12,17,20H,8H2,1-2H3/t12-,17+/m0/s1
InChIKeyCRTXYYMJIQFIDY-YVEFUNNKSA-N
MW444.12 g/mol
LogP4.44
Rot. Bonds4

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

[(2S,3R)-5-bromo-2-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methanol (PubChem CID 162663528) has the molecular formula C17H16Br2O4 and a molecular weight of 444.12 g/mol. Its IUPAC name is [(2S,3R)-5-bromo-2-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methanol.

Molecular Properties

Compound Name[(2S,3R)-5-bromo-2-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methanol
PubChem CID162663528
Molecular FormulaC17H16Br2O4
Molecular Weight444.12 g/mol
Exact Mass441.94
IUPAC Name[(2S,3R)-5-bromo-2-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methanol
SMILESCOc1cc(Br)c([C@H]2Oc3ccc(Br)cc3[C@@H]2CO)cc1OC
InChIInChI=1S/C17H16Br2O4/c1-21-15-6-11(13(19)7-16(15)22-2)17-12(8-20)10-5-9(18)3-4-14(10)23-17/h3-7,12,17,20H,8H2,1-2H3/t12-,17+/m0/s1
InChIKeyCRTXYYMJIQFIDY-YVEFUNNKSA-N
XLogP4.44
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.12
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-5-bromo-2-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methanol?
The IUPAC name of [(2S,3R)-5-bromo-2-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methanol (CID 162663528) is [(2S,3R)-5-bromo-2-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methanol.
What is the SMILES notation for [(2S,3R)-5-bromo-2-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methanol?
The canonical SMILES for [(2S,3R)-5-bromo-2-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methanol is COc1cc(Br)c([C@H]2Oc3ccc(Br)cc3[C@@H]2CO)cc1OC.
What is the InChIKey of [(2S,3R)-5-bromo-2-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methanol?
The InChIKey is CRTXYYMJIQFIDY-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H16Br2O4/c1-21-15-6-11(13(19)7-16(15)22-2)17-12(8-20)10-5-9(18)3-4-14(10)23-17/h3-7,12,17,20H,8H2,1-2H3/t12-,17+/m0/s1.
What are the key properties of [(2S,3R)-5-bromo-2-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methanol?
[(2S,3R)-5-bromo-2-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methanol has a molecular weight of 444.12 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-5-bromo-2-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methanol is sourced from PubChem (CID 162663528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).