11,11,22,22-tetramethyl-18-methylidene-6,17-dioxahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-2,4(8),9,13,15(19),20-hexaene-5,7,16-trione

C25H20O5 — CID 161394033

IUPAC11,11,22,22-tetramethyl-18-methylidene-6,17-dioxahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-2,4(8),9,13,15(19),20-hexaene-5,7,16-trione
SMILESC=C1OC(=O)c2cc3c(cc21)C(C)(C)C1c2cc4c(cc2C(C)(C)C31)C(=O)OC4=O
InChIInChI=1S/C25H20O5/c1-10-11-8-17-15(6-12(11)21(26)29-10)19-20(24(17,2)3)16-7-13-14(23(28)30-22(13)27)9-18(16)25(19,4)5/h6-9,19-20H,1H2,2-5H3
InChIKeyVTIYDFVZPAZBMQ-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.59
Rot. Bonds

About 11,11,22,22-tetramethyl-18-methylidene-6,17-dioxahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-2,4(8),9,13,15(19),20-hexaene-5,7,16-trione

11,11,22,22-tetramethyl-18-methylidene-6,17-dioxahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-2,4(8),9,13,15(19),20-hexaene-5,7,16-trione (PubChem CID 161394033) has the molecular formula C25H20O5 and a molecular weight of 400.43 g/mol. Its IUPAC name is 11,11,22,22-tetramethyl-18-methylidene-6,17-dioxahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-2,4(8),9,13,15(19),20-hexaene-5,7,16-trione.

Molecular Properties

Compound Name11,11,22,22-tetramethyl-18-methylidene-6,17-dioxahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-2,4(8),9,13,15(19),20-hexaene-5,7,16-trione
PubChem CID161394033
Molecular FormulaC25H20O5
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Name11,11,22,22-tetramethyl-18-methylidene-6,17-dioxahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-2,4(8),9,13,15(19),20-hexaene-5,7,16-trione
SMILESC=C1OC(=O)c2cc3c(cc21)C(C)(C)C1c2cc4c(cc2C(C)(C)C31)C(=O)OC4=O
InChIInChI=1S/C25H20O5/c1-10-11-8-17-15(6-12(11)21(26)29-10)19-20(24(17,2)3)16-7-13-14(23(28)30-22(13)27)9-18(16)25(19,4)5/h6-9,19-20H,1H2,2-5H3
InChIKeyVTIYDFVZPAZBMQ-UHFFFAOYSA-N
XLogP4.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 11,11,22,22-tetramethyl-18-methylidene-6,17-dioxahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-2,4(8),9,13,15(19),20-hexaene-5,7,16-trione with MolForge

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Related Compounds

5-methyl-6-[(6-methyl-1-methylidene-3-oxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione
CID 54291085
3,3'-dimethylidene-9,9'-spirobi[indeno[1,2-f][2]benzofuran]-1,1'-dione
CID 121368252
5,6-dichloro-3-methylidene-2-benzofuran-1-one
CID 118463747
5-methyl-6-(1-methylcyclopropyl)-2-benzofuran-1,3-dione
CID 123164993
(3E)-3-ethylidene-5-methylidenefuro[3,4-f][2]benzofuran-1,7-dione
CID 144910651
23-methylidene-7,24-dioxahexacyclo[18.7.0.03,11.05,9.013,18.022,26]heptacosa-1(27),3,5(9),10,13,15,17,20,22(26)-nonaene-6,8,25-trione
CID 123358491
5-[(3-methylidene-1-oxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione
CID 156576329
33,43-dimethylidene-8,20,32,44-tetraoxa-49,50,51,52-tetrazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1(48),2,4,6(10),11,13,15,17,22,24,26,28(36),29,34,37,39,41,46-octadecaene-7,9,19,21,31,45-hexone
CID 174099703
2',7'-dimethylspiro[7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,9'-fluorene]-6,8,16,18-tetrone;methane
CID 163656399
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 89404579
2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 146653316
5-[4-[2-[3,5-dimethyl-4-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-benzofuran-1,3-dione
CID 144539172

Frequently Asked Questions

What is the IUPAC name of 11,11,22,22-tetramethyl-18-methylidene-6,17-dioxahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-2,4(8),9,13,15(19),20-hexaene-5,7,16-trione?
The IUPAC name of 11,11,22,22-tetramethyl-18-methylidene-6,17-dioxahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-2,4(8),9,13,15(19),20-hexaene-5,7,16-trione (CID 161394033) is 11,11,22,22-tetramethyl-18-methylidene-6,17-dioxahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-2,4(8),9,13,15(19),20-hexaene-5,7,16-trione.
What is the SMILES notation for 11,11,22,22-tetramethyl-18-methylidene-6,17-dioxahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-2,4(8),9,13,15(19),20-hexaene-5,7,16-trione?
The canonical SMILES for 11,11,22,22-tetramethyl-18-methylidene-6,17-dioxahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-2,4(8),9,13,15(19),20-hexaene-5,7,16-trione is C=C1OC(=O)c2cc3c(cc21)C(C)(C)C1c2cc4c(cc2C(C)(C)C31)C(=O)OC4=O.
What is the InChIKey of 11,11,22,22-tetramethyl-18-methylidene-6,17-dioxahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-2,4(8),9,13,15(19),20-hexaene-5,7,16-trione?
The InChIKey is VTIYDFVZPAZBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O5/c1-10-11-8-17-15(6-12(11)21(26)29-10)19-20(24(17,2)3)16-7-13-14(23(28)30-22(13)27)9-18(16)25(19,4)5/h6-9,19-20H,1H2,2-5H3.
What are the key properties of 11,11,22,22-tetramethyl-18-methylidene-6,17-dioxahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-2,4(8),9,13,15(19),20-hexaene-5,7,16-trione?
11,11,22,22-tetramethyl-18-methylidene-6,17-dioxahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-2,4(8),9,13,15(19),20-hexaene-5,7,16-trione has a molecular weight of 400.43 g/mol, XLogP of 4.59, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11,22,22-tetramethyl-18-methylidene-6,17-dioxahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-2,4(8),9,13,15(19),20-hexaene-5,7,16-trione is sourced from PubChem (CID 161394033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).