(3,5-dihydroxyphenyl) 2-[4-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]cyclohexyl]acetate

C22H24O8 — CID 67652637

IUPAC(3,5-dihydroxyphenyl) 2-[4-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]cyclohexyl]acetate
SMILESO=C(CC1CCC(CC(=O)Oc2cc(O)cc(O)c2)CC1)Oc1cc(O)cc(O)c1
InChIInChI=1S/C22H24O8/c23-15-7-16(24)10-19(9-15)29-21(27)5-13-1-2-14(4-3-13)6-22(28)30-20-11-17(25)8-18(26)12-20/h7-14,23-26H,1-6H2
InChIKeyXOLYTVDFZCZYON-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.61
Rot. Bonds6

About (3,5-dihydroxyphenyl) 2-[4-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]cyclohexyl]acetate

(3,5-dihydroxyphenyl) 2-[4-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]cyclohexyl]acetate (PubChem CID 67652637) has the molecular formula C22H24O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is (3,5-dihydroxyphenyl) 2-[4-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]cyclohexyl]acetate.

Molecular Properties

Compound Name(3,5-dihydroxyphenyl) 2-[4-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]cyclohexyl]acetate
PubChem CID67652637
Molecular FormulaC22H24O8
Molecular Weight416.43 g/mol
Exact Mass416.15
IUPAC Name(3,5-dihydroxyphenyl) 2-[4-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]cyclohexyl]acetate
SMILESO=C(CC1CCC(CC(=O)Oc2cc(O)cc(O)c2)CC1)Oc1cc(O)cc(O)c1
InChIInChI=1S/C22H24O8/c23-15-7-16(24)10-19(9-15)29-21(27)5-13-1-2-14(4-3-13)6-22(28)30-20-11-17(25)8-18(26)12-20/h7-14,23-26H,1-6H2
InChIKeyXOLYTVDFZCZYON-UHFFFAOYSA-N
XLogP3.61
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.61
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

(3,5-ditert-butyl-4-hydroxyphenyl) 2-(4-methylcyclohexyl)acetate
CID 90121137
bis(3,5-dihydroxyphenyl) pentanedioate
CID 54168599
(3,5-dihydroxyphenyl) pentanoate
CID 67920605
pyridin-4-yl 2-cyclohexylacetate
CID 67828041
(3,5-dihydroxyphenyl) 2-[3-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]phenyl]acetate
CID 67653524
(3,5-dihydroxyphenyl) 4-methylpentanoate
CID 175149817
5-(cyclopropylmethyl)benzene-1,3-diol
CID 89372434
(4-bromophenyl) 2-piperidin-4-ylacetate
CID 117125789
[4-(2-cyclopentylacetyl)oxyphenyl]methyl 2-methylpropanoate
CID 171426102
(4-hydroxyphenyl) 2-[1-[2-(dihydroxyamino)oxyethyl]piperidin-4-yl]acetate
CID 89209635
(4-acetamidophenyl) 2-cyclohexylacetate
CID 51152581
fluoro 2-[4-(4-hydroxyphenyl)cyclohexyl]acetate
CID 145078268

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxyphenyl) 2-[4-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]cyclohexyl]acetate?
The IUPAC name of (3,5-dihydroxyphenyl) 2-[4-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]cyclohexyl]acetate (CID 67652637) is (3,5-dihydroxyphenyl) 2-[4-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]cyclohexyl]acetate.
What is the SMILES notation for (3,5-dihydroxyphenyl) 2-[4-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]cyclohexyl]acetate?
The canonical SMILES for (3,5-dihydroxyphenyl) 2-[4-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]cyclohexyl]acetate is O=C(CC1CCC(CC(=O)Oc2cc(O)cc(O)c2)CC1)Oc1cc(O)cc(O)c1.
What is the InChIKey of (3,5-dihydroxyphenyl) 2-[4-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]cyclohexyl]acetate?
The InChIKey is XOLYTVDFZCZYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O8/c23-15-7-16(24)10-19(9-15)29-21(27)5-13-1-2-14(4-3-13)6-22(28)30-20-11-17(25)8-18(26)12-20/h7-14,23-26H,1-6H2.
What are the key properties of (3,5-dihydroxyphenyl) 2-[4-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]cyclohexyl]acetate?
(3,5-dihydroxyphenyl) 2-[4-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]cyclohexyl]acetate has a molecular weight of 416.43 g/mol, XLogP of 3.61, 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-[4-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]cyclohexyl]acetate is sourced from PubChem (CID 67652637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).