2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-hydroxy-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H25ClO8 — CID 123498421

IUPAC2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-hydroxy-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)c3c(O)coc3c2Cl)cc1
InChIInChI=1S/C23H25ClO8/c1-2-30-13-5-3-11(4-6-13)7-12-8-14(17-15(26)10-31-23(17)18(12)24)22-21(29)20(28)19(27)16(9-25)32-22/h3-6,8,10,16,19-22,25-29H,2,7,9H2,1H3
InChIKeyVEGCTWVBIMOBEW-UHFFFAOYSA-N
MW464.90 g/mol
LogP2.30
Rot. Bonds6

About 2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-hydroxy-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-hydroxy-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 123498421) has the molecular formula C23H25ClO8 and a molecular weight of 464.90 g/mol. Its IUPAC name is 2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-hydroxy-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-hydroxy-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID123498421
Molecular FormulaC23H25ClO8
Molecular Weight464.90 g/mol
Exact Mass464.12
IUPAC Name2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-hydroxy-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)c3c(O)coc3c2Cl)cc1
InChIInChI=1S/C23H25ClO8/c1-2-30-13-5-3-11(4-6-13)7-12-8-14(17-15(26)10-31-23(17)18(12)24)22-21(29)20(28)19(27)16(9-25)32-22/h3-6,8,10,16,19-22,25-29H,2,7,9H2,1H3
InChIKeyVEGCTWVBIMOBEW-UHFFFAOYSA-N
XLogP2.30
TPSA132.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.90
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-3-hydroxy-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90086962
(2S,3R,4R,5S)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137410045
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-1-benzothiophen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71110650
(2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122524640
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076982
2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002372
(2S,3R,4R,5S)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-3,3-dimethyl-2H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163918938
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137410122
2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175393047
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;pentan-3-ol
CID 158595051
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237
(3R,4R,5S)-2-[[5-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-8-yl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163705361

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-hydroxy-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-hydroxy-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 123498421) is 2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-hydroxy-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-hydroxy-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-hydroxy-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)c3c(O)coc3c2Cl)cc1.
What is the InChIKey of 2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-hydroxy-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VEGCTWVBIMOBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO8/c1-2-30-13-5-3-11(4-6-13)7-12-8-14(17-15(26)10-31-23(17)18(12)24)22-21(29)20(28)19(27)16(9-25)32-22/h3-6,8,10,16,19-22,25-29H,2,7,9H2,1H3.
What are the key properties of 2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-hydroxy-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-hydroxy-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 464.90 g/mol, XLogP of 2.30, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-hydroxy-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 123498421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).