(3,5-dihydroxyphenyl) 2-[3-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]phenyl]acetate

C22H18O8 — CID 67653524

IUPAC(3,5-dihydroxyphenyl) 2-[3-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]phenyl]acetate
SMILESO=C(Cc1cccc(CC(=O)Oc2cc(O)cc(O)c2)c1)Oc1cc(O)cc(O)c1
InChIInChI=1S/C22H18O8/c23-15-7-16(24)10-19(9-15)29-21(27)5-13-2-1-3-14(4-13)6-22(28)30-20-11-17(25)8-18(26)12-20/h1-4,7-12,23-26H,5-6H2
InChIKeyCUBSOZWWNUGVOE-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.81
Rot. Bonds6

About (3,5-dihydroxyphenyl) 2-[3-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]phenyl]acetate

(3,5-dihydroxyphenyl) 2-[3-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]phenyl]acetate (PubChem CID 67653524) has the molecular formula C22H18O8 and a molecular weight of 410.38 g/mol. Its IUPAC name is (3,5-dihydroxyphenyl) 2-[3-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]phenyl]acetate.

Molecular Properties

Compound Name(3,5-dihydroxyphenyl) 2-[3-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]phenyl]acetate
PubChem CID67653524
Molecular FormulaC22H18O8
Molecular Weight410.38 g/mol
Exact Mass410.10
IUPAC Name(3,5-dihydroxyphenyl) 2-[3-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]phenyl]acetate
SMILESO=C(Cc1cccc(CC(=O)Oc2cc(O)cc(O)c2)c1)Oc1cc(O)cc(O)c1
InChIInChI=1S/C22H18O8/c23-15-7-16(24)10-19(9-15)29-21(27)5-13-2-1-3-14(4-13)6-22(28)30-20-11-17(25)8-18(26)12-20/h1-4,7-12,23-26H,5-6H2
InChIKeyCUBSOZWWNUGVOE-UHFFFAOYSA-N
XLogP2.81
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxyphenyl) 2-[3-(2-nitrooxyethyl)phenyl]acetate
CID 59407386
phenyl 2-(3-fluorophenyl)acetate
CID 121272908
bis(3,5-dihydroxyphenyl) pentanedioate
CID 54168599
phenyl 2-phenylacetate;zinc
CID 70522084
(3,5-dihydroxyphenyl) 2-(2,4-dimethoxyphenyl)acetate
CID 86052866
(3-hydroxy-5-phenylmethoxyphenyl) propanoate
CID 174707426
barium(2+);hydride;phenyl 2-phenylacetate
CID 174636717
methyl 2-[3-(methoxymethyl)phenyl]acetate
CID 131730198
phenyl 2-(3-nitrophenyl)acetate
CID 86103388
(4-fluorophenyl) 2-(3-acetyloxyphenyl)acetate
CID 129162561
(3-ethenyl-4-hydroxyphenyl) 2-[3-(nitrooxymethyl)phenyl]acetate
CID 145476903
(3-tert-butyl-4-hydroxyphenyl) 2-phenylacetate
CID 836845

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxyphenyl) 2-[3-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]phenyl]acetate?
The IUPAC name of (3,5-dihydroxyphenyl) 2-[3-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]phenyl]acetate (CID 67653524) is (3,5-dihydroxyphenyl) 2-[3-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]phenyl]acetate.
What is the SMILES notation for (3,5-dihydroxyphenyl) 2-[3-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]phenyl]acetate?
The canonical SMILES for (3,5-dihydroxyphenyl) 2-[3-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]phenyl]acetate is O=C(Cc1cccc(CC(=O)Oc2cc(O)cc(O)c2)c1)Oc1cc(O)cc(O)c1.
What is the InChIKey of (3,5-dihydroxyphenyl) 2-[3-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]phenyl]acetate?
The InChIKey is CUBSOZWWNUGVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O8/c23-15-7-16(24)10-19(9-15)29-21(27)5-13-2-1-3-14(4-13)6-22(28)30-20-11-17(25)8-18(26)12-20/h1-4,7-12,23-26H,5-6H2.
What are the key properties of (3,5-dihydroxyphenyl) 2-[3-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]phenyl]acetate?
(3,5-dihydroxyphenyl) 2-[3-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]phenyl]acetate has a molecular weight of 410.38 g/mol, XLogP of 2.81, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxyphenyl) 2-[3-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]phenyl]acetate is sourced from PubChem (CID 67653524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).