3',3',4',4',5',5'-hexahydroxy-6-(4-methoxyphenyl)-6',6'-dimethylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile

C22H23NO9 — CID 142742453

IUPAC3',3',4',4',5',5'-hexahydroxy-6-(4-methoxyphenyl)-6',6'-dimethylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile
SMILESCOc1ccc(-c2cc3c(cc2C#N)COC32OC(C)(C)C(O)(O)C(O)(O)C2(O)O)cc1
InChIInChI=1S/C22H23NO9/c1-18(2)20(24,25)22(28,29)21(26,27)19(32-18)17-9-16(12-4-6-15(30-3)7-5-12)13(10-23)8-14(17)11-31-19/h4-9,24-29H,11H2,1-3H3
InChIKeyJBJOOUQGHJREAV-UHFFFAOYSA-N
MW445.42 g/mol
LogP-0.23
Rot. Bonds2

About 3',3',4',4',5',5'-hexahydroxy-6-(4-methoxyphenyl)-6',6'-dimethylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile

3',3',4',4',5',5'-hexahydroxy-6-(4-methoxyphenyl)-6',6'-dimethylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile (PubChem CID 142742453) has the molecular formula C22H23NO9 and a molecular weight of 445.42 g/mol. Its IUPAC name is 3',3',4',4',5',5'-hexahydroxy-6-(4-methoxyphenyl)-6',6'-dimethylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile.

Molecular Properties

Compound Name3',3',4',4',5',5'-hexahydroxy-6-(4-methoxyphenyl)-6',6'-dimethylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile
PubChem CID142742453
Molecular FormulaC22H23NO9
Molecular Weight445.42 g/mol
Exact Mass445.14
IUPAC Name3',3',4',4',5',5'-hexahydroxy-6-(4-methoxyphenyl)-6',6'-dimethylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile
SMILESCOc1ccc(-c2cc3c(cc2C#N)COC32OC(C)(C)C(O)(O)C(O)(O)C2(O)O)cc1
InChIInChI=1S/C22H23NO9/c1-18(2)20(24,25)22(28,29)21(26,27)19(32-18)17-9-16(12-4-6-15(30-3)7-5-12)13(10-23)8-14(17)11-31-19/h4-9,24-29H,11H2,1-3H3
InChIKeyJBJOOUQGHJREAV-UHFFFAOYSA-N
XLogP-0.23
TPSA172.86 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.42
LogP ≤ 5-0.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-cyano-6-(4-methoxyphenyl)-1,3-dihydroindene-2,2-dicarboxylate
CID 177487752
4-fluoro-2-(4-methoxyphenyl)benzonitrile
CID 67042916
4-methoxy-2-(4-propan-2-ylphenyl)benzonitrile
CID 172989867
2-methoxy-5-(4-methoxyphenyl)benzonitrile
CID 59113876
2,6-bis(4-methoxyphenyl)pyrylium-4-carbonitrile
CID 5114383
6-methoxy-3,3-dimethyl-1,4-dihydroisochromene
CID 57120013
4-[6-(4-methoxyphenyl)-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 11695822
5-methoxy-2-pyrimidin-2-ylbenzonitrile
CID 121010677
2-(4-methoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)benzonitrile
CID 70842869
2-(ethylamino)-5-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile
CID 63271011
2-chloro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
CID 817267
2,7-bis(4-methoxyphenyl)-9H-fluorene
CID 67050058

Frequently Asked Questions

What is the IUPAC name of 3',3',4',4',5',5'-hexahydroxy-6-(4-methoxyphenyl)-6',6'-dimethylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile?
The IUPAC name of 3',3',4',4',5',5'-hexahydroxy-6-(4-methoxyphenyl)-6',6'-dimethylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile (CID 142742453) is 3',3',4',4',5',5'-hexahydroxy-6-(4-methoxyphenyl)-6',6'-dimethylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile.
What is the SMILES notation for 3',3',4',4',5',5'-hexahydroxy-6-(4-methoxyphenyl)-6',6'-dimethylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile?
The canonical SMILES for 3',3',4',4',5',5'-hexahydroxy-6-(4-methoxyphenyl)-6',6'-dimethylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile is COc1ccc(-c2cc3c(cc2C#N)COC32OC(C)(C)C(O)(O)C(O)(O)C2(O)O)cc1.
What is the InChIKey of 3',3',4',4',5',5'-hexahydroxy-6-(4-methoxyphenyl)-6',6'-dimethylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile?
The InChIKey is JBJOOUQGHJREAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO9/c1-18(2)20(24,25)22(28,29)21(26,27)19(32-18)17-9-16(12-4-6-15(30-3)7-5-12)13(10-23)8-14(17)11-31-19/h4-9,24-29H,11H2,1-3H3.
What are the key properties of 3',3',4',4',5',5'-hexahydroxy-6-(4-methoxyphenyl)-6',6'-dimethylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile?
3',3',4',4',5',5'-hexahydroxy-6-(4-methoxyphenyl)-6',6'-dimethylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile has a molecular weight of 445.42 g/mol, XLogP of -0.23, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3',4',4',5',5'-hexahydroxy-6-(4-methoxyphenyl)-6',6'-dimethylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile is sourced from PubChem (CID 142742453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).