(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

C45H38O12 — CID 53377786

IUPAC(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
SMILESCOc1cc([C@H]2c3c(O)cc(O)cc3/C(=C\c3cc(OC)c4c(c3)[C@@H](c3cc(O)cc(O)c3)[C@H](c3ccc(O)c(OC)c3)O4)[C@@H]2c2cc(O)cc(O)c2)ccc1O
InChIInChI=1S/C45H38O12/c1-54-37-15-22(4-6-34(37)51)42-40(24-11-26(46)17-27(47)12-24)31(32-19-30(50)20-36(53)43(32)42)8-21-9-33-41(25-13-28(48)18-29(49)14-25)44(57-45(33)39(10-21)56-3)23-5-7-35(52)38(16-23)55-2/h4-20,40-42,44,46-53H,1-3H3/b31-8+/t40-,41+,42+,44-/m0/s1
InChIKeyOCSURPBGSRYDAT-NGZSEFIXSA-N
MW770.79 g/mol
LogP8.09
Rot. Bonds8

About (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

(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 (PubChem CID 53377786) has the molecular formula C45H38O12 and a molecular weight of 770.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53377786
Molecular FormulaC45H38O12
Molecular Weight770.79 g/mol
Exact Mass770.24
IUPAC Name(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
SMILESCOc1cc([C@H]2c3c(O)cc(O)cc3/C(=C\c3cc(OC)c4c(c3)[C@@H](c3cc(O)cc(O)c3)[C@H](c3ccc(O)c(OC)c3)O4)[C@@H]2c2cc(O)cc(O)c2)ccc1O
InChIInChI=1S/C45H38O12/c1-54-37-15-22(4-6-34(37)51)42-40(24-11-26(46)17-27(47)12-24)31(32-19-30(50)20-36(53)43(32)42)8-21-9-33-41(25-13-28(48)18-29(49)14-25)44(57-45(33)39(10-21)56-3)23-5-7-35(52)38(16-23)55-2/h4-20,40-42,44,46-53H,1-3H3/b31-8+/t40-,41+,42+,44-/m0/s1
InChIKeyOCSURPBGSRYDAT-NGZSEFIXSA-N
XLogP8.09
TPSA198.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500770.79
LogP ≤ 58.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1Z,2S,3S)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol
CID 95790137
(1E,2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol
CID 10095475
(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
(3aS,6aS)-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 101432518
5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate
CID 146036920
4-[3-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 71439988

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@H]2c3c(O)cc(O)cc3/C(=C\c3cc(OC)c4c(c3)[C@@H](c3cc(O)cc(O)c3)[C@H](c3ccc(O)c(OC)c3)O4)[C@@H]2c2cc(O)cc(O)c2)ccc1O.
What is the InChIKey of (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?
The InChIKey is OCSURPBGSRYDAT-NGZSEFIXSA-N. The full InChI is InChI=1S/C45H38O12/c1-54-37-15-22(4-6-34(37)51)42-40(24-11-26(46)17-27(47)12-24)31(32-19-30(50)20-36(53)43(32)42)8-21-9-33-41(25-13-28(48)18-29(49)14-25)44(57-45(33)39(10-21)56-3)23-5-7-35(52)38(16-23)55-2/h4-20,40-42,44,46-53H,1-3H3/b31-8+/t40-,41+,42+,44-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 770.79 g/mol, XLogP of 8.09, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53377786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).