[(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

C39H36O11 — CID 637139

IUPAC[(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC[C@@H]2c3cc(/C=C/COC(=O)/C=C/c4ccc(O)cc4)cc(OC)c3O[C@H]2c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C39H36O11/c1-45-33-20-25(8-14-31(33)41)10-17-37(44)49-23-30-29-19-26(5-4-18-48-36(43)16-9-24-6-12-28(40)13-7-24)21-35(47-3)39(29)50-38(30)27-11-15-32(42)34(22-27)46-2/h4-17,19-22,30,38,40-42H,18,23H2,1-3H3/b5-4+,16-9+,17-10+/t30-,38+/m1/s1
InChIKeyRSPVKTUWOXRFIO-YMLDSBTCSA-N
MW680.71 g/mol
LogP6.57
Rot. Bonds13

About [(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 637139) has the molecular formula C39H36O11 and a molecular weight of 680.71 g/mol. Its IUPAC name is [(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID637139
Molecular FormulaC39H36O11
Molecular Weight680.71 g/mol
Exact Mass680.23
IUPAC Name[(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC[C@@H]2c3cc(/C=C/COC(=O)/C=C/c4ccc(O)cc4)cc(OC)c3O[C@H]2c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C39H36O11/c1-45-33-20-25(8-14-31(33)41)10-17-37(44)49-23-30-29-19-26(5-4-18-48-36(43)16-9-24-6-12-28(40)13-7-24)21-35(47-3)39(29)50-38(30)27-11-15-32(42)34(22-27)46-2/h4-17,19-22,30,38,40-42H,18,23H2,1-3H3/b5-4+,16-9+,17-10+/t30-,38+/m1/s1
InChIKeyRSPVKTUWOXRFIO-YMLDSBTCSA-N
XLogP6.57
TPSA150.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.71
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

3-[(2R,3S)-3-(benzoyloxymethyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl benzoate
CID 162948003
[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate
CID 10644549
methyl 3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate
CID 162968509
methyl (E)-3-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate
CID 92852583
[(E)-3-[(2S,3R)-3-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] 4-hydroxybenzoate
CID 46938439
[(E)-3-[2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] acetate
CID 101073259
3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 162842175
3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162883416
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 85318213
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
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 153435564
ethyl 2-(3-acetyloxy-4-hydroxyphenyl)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate
CID 102232162

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 637139) is [(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OC[C@@H]2c3cc(/C=C/COC(=O)/C=C/c4ccc(O)cc4)cc(OC)c3O[C@H]2c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of [(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is RSPVKTUWOXRFIO-YMLDSBTCSA-N. The full InChI is InChI=1S/C39H36O11/c1-45-33-20-25(8-14-31(33)41)10-17-37(44)49-23-30-29-19-26(5-4-18-48-36(43)16-9-24-6-12-28(40)13-7-24)21-35(47-3)39(29)50-38(30)27-11-15-32(42)34(22-27)46-2/h4-17,19-22,30,38,40-42H,18,23H2,1-3H3/b5-4+,16-9+,17-10+/t30-,38+/m1/s1.
What are the key properties of [(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
[(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 680.71 g/mol, XLogP of 6.57, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 637139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).