5-hydroxy-7-[3-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one

C42H38O12 — CID 163043519

IUPAC5-hydroxy-7-[3-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
SMILESCOc1cc(C=CC(=O)C=C(O)C=Cc2cc(OC)c3c(c2)C(C(=O)C=C(O)C=Cc2ccc(O)c(OC)c2)C(c2ccc(O)c(OC)c2)O3)ccc1O
InChIInChI=1S/C42H38O12/c1-50-36-18-24(8-14-32(36)46)5-11-28(43)22-29(44)13-7-26-17-31-40(35(49)23-30(45)12-6-25-9-15-33(47)37(19-25)51-2)41(54-42(31)39(20-26)53-4)27-10-16-34(48)38(21-27)52-3/h5-23,40-41,44-48H,1-4H3
InChIKeySLPOMAMDHUNLEB-UHFFFAOYSA-N
MW734.75 g/mol
LogP7.52
Rot. Bonds14

About 5-hydroxy-7-[3-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one

5-hydroxy-7-[3-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one (PubChem CID 163043519) has the molecular formula C42H38O12 and a molecular weight of 734.75 g/mol. Its IUPAC name is 5-hydroxy-7-[3-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name5-hydroxy-7-[3-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
PubChem CID163043519
Molecular FormulaC42H38O12
Molecular Weight734.75 g/mol
Exact Mass734.24
IUPAC Name5-hydroxy-7-[3-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
SMILESCOc1cc(C=CC(=O)C=C(O)C=Cc2cc(OC)c3c(c2)C(C(=O)C=C(O)C=Cc2ccc(O)c(OC)c2)C(c2ccc(O)c(OC)c2)O3)ccc1O
InChIInChI=1S/C42H38O12/c1-50-36-18-24(8-14-32(36)46)5-11-28(43)22-29(44)13-7-26-17-31-40(35(49)23-30(45)12-6-25-9-15-33(47)37(19-25)51-2)41(54-42(31)39(20-26)53-4)27-10-16-34(48)38(21-27)52-3/h5-23,40-41,44-48H,1-4H3
InChIKeySLPOMAMDHUNLEB-UHFFFAOYSA-N
XLogP7.52
TPSA181.44 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.75
LogP ≤ 57.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-hydroxy-7-[3-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one with MolForge

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Related Compounds

5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate
CID 146036920
(E)-3-[(2S,3S)-3-ethoxycarbonyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 101003422
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one);zinc
CID 135406700
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
(1E,4Z,6E)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 118729387
(1E,4Z,6E)-5-hydroxy-7-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 171768244
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 172725017
2-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 5281836
2-methoxy-4-[(2S,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 51136353
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
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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-[3-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one?
The IUPAC name of 5-hydroxy-7-[3-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one (CID 163043519) is 5-hydroxy-7-[3-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for 5-hydroxy-7-[3-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one?
The canonical SMILES for 5-hydroxy-7-[3-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one is COc1cc(C=CC(=O)C=C(O)C=Cc2cc(OC)c3c(c2)C(C(=O)C=C(O)C=Cc2ccc(O)c(OC)c2)C(c2ccc(O)c(OC)c2)O3)ccc1O.
What is the InChIKey of 5-hydroxy-7-[3-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one?
The InChIKey is SLPOMAMDHUNLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38O12/c1-50-36-18-24(8-14-32(36)46)5-11-28(43)22-29(44)13-7-26-17-31-40(35(49)23-30(45)12-6-25-9-15-33(47)37(19-25)51-2)41(54-42(31)39(20-26)53-4)27-10-16-34(48)38(21-27)52-3/h5-23,40-41,44-48H,1-4H3.
What are the key properties of 5-hydroxy-7-[3-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one?
5-hydroxy-7-[3-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one has a molecular weight of 734.75 g/mol, XLogP of 7.52, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-[3-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 163043519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).