4',6,6'-trihydroxy-2'-(3-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one

C29H20O8 — CID 78182646

IUPAC4',6,6'-trihydroxy-2'-(3-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one
SMILESO=C1Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2C12c1c(O)cc(O)cc1OC2c1cccc(O)c1
InChIInChI=1S/C29H20O8/c30-18-8-5-15(6-9-18)4-7-16-10-20(32)13-23-25(16)29(28(35)37-23)26-22(34)12-21(33)14-24(26)36-27(29)17-2-1-3-19(31)11-17/h1-14,27,30-34H
InChIKeyKGEBEOHZPNIDOO-UHFFFAOYSA-N
MW496.47 g/mol
LogP4.72
Rot. Bonds3

About 4',6,6'-trihydroxy-2'-(3-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one

4',6,6'-trihydroxy-2'-(3-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one (PubChem CID 78182646) has the molecular formula C29H20O8 and a molecular weight of 496.47 g/mol. Its IUPAC name is 4',6,6'-trihydroxy-2'-(3-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one.

Molecular Properties

Compound Name4',6,6'-trihydroxy-2'-(3-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one
PubChem CID78182646
Molecular FormulaC29H20O8
Molecular Weight496.47 g/mol
Exact Mass496.12
IUPAC Name4',6,6'-trihydroxy-2'-(3-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one
SMILESO=C1Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2C12c1c(O)cc(O)cc1OC2c1cccc(O)c1
InChIInChI=1S/C29H20O8/c30-18-8-5-15(6-9-18)4-7-16-10-20(32)13-23-25(16)29(28(35)37-23)26-22(34)12-21(33)14-24(26)36-27(29)17-2-1-3-19(31)11-17/h1-14,27,30-34H
InChIKeyKGEBEOHZPNIDOO-UHFFFAOYSA-N
XLogP4.72
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 54.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4',6,6'-trihydroxy-2'-(3-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one?
The IUPAC name of 4',6,6'-trihydroxy-2'-(3-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one (CID 78182646) is 4',6,6'-trihydroxy-2'-(3-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one.
What is the SMILES notation for 4',6,6'-trihydroxy-2'-(3-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one?
The canonical SMILES for 4',6,6'-trihydroxy-2'-(3-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one is O=C1Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2C12c1c(O)cc(O)cc1OC2c1cccc(O)c1.
What is the InChIKey of 4',6,6'-trihydroxy-2'-(3-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one?
The InChIKey is KGEBEOHZPNIDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20O8/c30-18-8-5-15(6-9-18)4-7-16-10-20(32)13-23-25(16)29(28(35)37-23)26-22(34)12-21(33)14-24(26)36-27(29)17-2-1-3-19(31)11-17/h1-14,27,30-34H.
What are the key properties of 4',6,6'-trihydroxy-2'-(3-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one?
4',6,6'-trihydroxy-2'-(3-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one has a molecular weight of 496.47 g/mol, XLogP of 4.72, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4',6,6'-trihydroxy-2'-(3-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one is sourced from PubChem (CID 78182646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).