5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,7-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2,3-triol

C28H22O10 — CID 24853972

IUPAC5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,7-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2,3-triol
SMILESOc1cc(O)cc(/C=C/c2cc(O)c(O)c3c2[C@H](c2cc(O)cc(O)c2)[C@@H](c2cc(O)c(O)c(O)c2)O3)c1
InChIInChI=1S/C28H22O10/c29-16-3-12(4-17(30)10-16)1-2-13-7-22(35)26(37)28-23(13)24(14-5-18(31)11-19(32)6-14)27(38-28)15-8-20(33)25(36)21(34)9-15/h1-11,24,27,29-37H/b2-1+/t24-,27+/m0/s1
InChIKeyMXKNWJGLXBWKHE-MEYGYVAISA-N
MW518.47 g/mol
LogP4.47
Rot. Bonds4

About 5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,7-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2,3-triol

5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,7-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2,3-triol (PubChem CID 24853972) has the molecular formula C28H22O10 and a molecular weight of 518.47 g/mol. Its IUPAC name is 5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,7-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,7-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2,3-triol
PubChem CID24853972
Molecular FormulaC28H22O10
Molecular Weight518.47 g/mol
Exact Mass518.12
IUPAC Name5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,7-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2,3-triol
SMILESOc1cc(O)cc(/C=C/c2cc(O)c(O)c3c2[C@H](c2cc(O)cc(O)c2)[C@@H](c2cc(O)c(O)c(O)c2)O3)c1
InChIInChI=1S/C28H22O10/c29-16-3-12(4-17(30)10-16)1-2-13-7-22(35)26(37)28-23(13)24(14-5-18(31)11-19(32)6-14)27(38-28)15-8-20(33)25(36)21(34)9-15/h1-11,24,27,29-37H/b2-1+/t24-,27+/m0/s1
InChIKeyMXKNWJGLXBWKHE-MEYGYVAISA-N
XLogP4.47
TPSA191.30 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.47
LogP ≤ 54.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,7-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2,3-triol?
The IUPAC name of 5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,7-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2,3-triol (CID 24853972) is 5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,7-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,7-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2,3-triol?
The canonical SMILES for 5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,7-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2,3-triol is Oc1cc(O)cc(/C=C/c2cc(O)c(O)c3c2[C@H](c2cc(O)cc(O)c2)[C@@H](c2cc(O)c(O)c(O)c2)O3)c1.
What is the InChIKey of 5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,7-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2,3-triol?
The InChIKey is MXKNWJGLXBWKHE-MEYGYVAISA-N. The full InChI is InChI=1S/C28H22O10/c29-16-3-12(4-17(30)10-16)1-2-13-7-22(35)26(37)28-23(13)24(14-5-18(31)11-19(32)6-14)27(38-28)15-8-20(33)25(36)21(34)9-15/h1-11,24,27,29-37H/b2-1+/t24-,27+/m0/s1.
What are the key properties of 5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,7-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2,3-triol?
5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,7-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2,3-triol has a molecular weight of 518.47 g/mol, XLogP of 4.47, 4 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,7-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2,3-triol is sourced from PubChem (CID 24853972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).