(1E,2S,3S)-3-(3,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)-1-[[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dihydroindene-4,6-diol

C44H36O12 — CID 10010330

IUPAC(1E,2S,3S)-3-(3,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)-1-[[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dihydroindene-4,6-diol
SMILESCOc1cc([C@H]2Oc3c(OC)cc(/C=C4/c5cc(O)cc(O)c5[C@H](c5ccc(O)c(O)c5)[C@H]4c4cc(O)cc(O)c4)cc3[C@@H]2c2cc(O)cc(O)c2)ccc1O
InChIInChI=1S/C44H36O12/c1-54-37-15-22(4-6-34(37)51)43-40(24-12-27(47)17-28(48)13-24)32-8-20(9-38(55-2)44(32)56-43)7-30-31-18-29(49)19-36(53)42(31)41(21-3-5-33(50)35(52)14-21)39(30)23-10-25(45)16-26(46)11-23/h3-19,39-41,43,45-53H,1-2H3/b30-7-/t39-,40-,41+,43+/m0/s1
InChIKeyWGAKOUWMHKGWPK-VZLZHIIUSA-N
MW756.76 g/mol
LogP7.79
Rot. Bonds7

About (1E,2S,3S)-3-(3,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)-1-[[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dihydroindene-4,6-diol

(1E,2S,3S)-3-(3,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)-1-[[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dihydroindene-4,6-diol (PubChem CID 10010330) has the molecular formula C44H36O12 and a molecular weight of 756.76 g/mol. Its IUPAC name is (1E,2S,3S)-3-(3,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)-1-[[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dihydroindene-4,6-diol.

Molecular Properties

Compound Name(1E,2S,3S)-3-(3,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)-1-[[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dihydroindene-4,6-diol
PubChem CID10010330
Molecular FormulaC44H36O12
Molecular Weight756.76 g/mol
Exact Mass756.22
IUPAC Name(1E,2S,3S)-3-(3,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)-1-[[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dihydroindene-4,6-diol
SMILESCOc1cc([C@H]2Oc3c(OC)cc(/C=C4/c5cc(O)cc(O)c5[C@H](c5ccc(O)c(O)c5)[C@H]4c4cc(O)cc(O)c4)cc3[C@@H]2c2cc(O)cc(O)c2)ccc1O
InChIInChI=1S/C44H36O12/c1-54-37-15-22(4-6-34(37)51)43-40(24-12-27(47)17-28(48)13-24)32-8-20(9-38(55-2)44(32)56-43)7-30-31-18-29(49)19-36(53)42(31)41(21-3-5-33(50)35(52)14-21)39(30)23-10-25(45)16-26(46)11-23/h3-19,39-41,43,45-53H,1-2H3/b30-7-/t39-,40-,41+,43+/m0/s1
InChIKeyWGAKOUWMHKGWPK-VZLZHIIUSA-N
XLogP7.79
TPSA209.76 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500756.76
LogP ≤ 57.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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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Related Compounds

(1Z,2S,3S)-2-(3,5-dihydroxyphenyl)-1-[[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methylidene]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydroindene-4,6-diol
CID 53377786
(1E,2R,3S)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-1-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol
CID 162918044
(2R,3R)-2-(3,5-dihydroxyphenyl)-1-[[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-1-benzofuran-5-yl]methylidene]-3-(4-hydroxyphenyl)-2,3-dihydroindene-4,6-diol
CID 163064634
5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,3-diol
CID 134836201
(1E,2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol
CID 10095475
(1Z,2S,3S)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol
CID 95790137
(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 162955070
2-methoxy-4-[(2S,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 51136353
2-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 5281836
4-(7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl)benzene-1,2-diol
CID 75078955
4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
CID 154497864
(3aS,6aS)-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 101432518

Frequently Asked Questions

What is the IUPAC name of (1E,2S,3S)-3-(3,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)-1-[[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dihydroindene-4,6-diol?
The IUPAC name of (1E,2S,3S)-3-(3,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)-1-[[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dihydroindene-4,6-diol (CID 10010330) is (1E,2S,3S)-3-(3,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)-1-[[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dihydroindene-4,6-diol.
What is the SMILES notation for (1E,2S,3S)-3-(3,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)-1-[[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dihydroindene-4,6-diol?
The canonical SMILES for (1E,2S,3S)-3-(3,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)-1-[[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dihydroindene-4,6-diol is COc1cc([C@H]2Oc3c(OC)cc(/C=C4/c5cc(O)cc(O)c5[C@H](c5ccc(O)c(O)c5)[C@H]4c4cc(O)cc(O)c4)cc3[C@@H]2c2cc(O)cc(O)c2)ccc1O.
What is the InChIKey of (1E,2S,3S)-3-(3,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)-1-[[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dihydroindene-4,6-diol?
The InChIKey is WGAKOUWMHKGWPK-VZLZHIIUSA-N. The full InChI is InChI=1S/C44H36O12/c1-54-37-15-22(4-6-34(37)51)43-40(24-12-27(47)17-28(48)13-24)32-8-20(9-38(55-2)44(32)56-43)7-30-31-18-29(49)19-36(53)42(31)41(21-3-5-33(50)35(52)14-21)39(30)23-10-25(45)16-26(46)11-23/h3-19,39-41,43,45-53H,1-2H3/b30-7-/t39-,40-,41+,43+/m0/s1.
What are the key properties of (1E,2S,3S)-3-(3,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)-1-[[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dihydroindene-4,6-diol?
(1E,2S,3S)-3-(3,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)-1-[[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dihydroindene-4,6-diol has a molecular weight of 756.76 g/mol, XLogP of 7.79, 7 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2S,3S)-3-(3,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)-1-[[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dihydroindene-4,6-diol is sourced from PubChem (CID 10010330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).