trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate

C26H20O6 — CID 126722610

IUPACtrimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
SMILESCOC(=O)c1ccc2c(c1)C1c3ccc(C(=O)OC)cc3C2c2cc(C(=O)OC)ccc21
InChIInChI=1S/C26H20O6/c1-30-24(27)13-6-9-18-19(10-13)22-16-7-4-14(25(28)31-2)11-20(16)23(18)21-12-15(26(29)32-3)5-8-17(21)22/h4-12,22-23H,1-3H3
InChIKeyCDXGHRIVVRRATQ-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.03
Rot. Bonds3

About trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate

trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate (PubChem CID 126722610) has the molecular formula C26H20O6 and a molecular weight of 428.44 g/mol. Its IUPAC name is trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate.

Molecular Properties

Compound Nametrimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
PubChem CID126722610
Molecular FormulaC26H20O6
Molecular Weight428.44 g/mol
Exact Mass428.13
IUPAC Nametrimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
SMILESCOC(=O)c1ccc2c(c1)C1c3ccc(C(=O)OC)cc3C2c2cc(C(=O)OC)ccc21
InChIInChI=1S/C26H20O6/c1-30-24(27)13-6-9-18-19(10-13)22-16-7-4-14(25(28)31-2)11-20(16)23(18)21-12-15(26(29)32-3)5-8-17(21)22/h4-12,22-23H,1-3H3
InChIKeyCDXGHRIVVRRATQ-UHFFFAOYSA-N
XLogP4.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate with MolForge

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Related Compounds

dimethyl 9,10-dihydroxy-9,10-dihydrophenanthrene-2,7-dicarboxylate
CID 138453798
CID 70265363
CID 70265363
CID 159558349
CID 159558349
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 143509300
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-amino-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 143273258
methyl 4-(N'-hydroxycarbamimidoyl)benzoate
CID 6815810
tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate
CID 44725155
methyl (3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 155905494
methyl 3-methyl-4-(oxiran-2-yl)benzoate
CID 176562012
2,7-bis(methoxycarbonyl)-9H-xanthene-9-carboxylic acid
CID 23283091

Frequently Asked Questions

What is the IUPAC name of trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate?
The IUPAC name of trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate (CID 126722610) is trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate.
What is the SMILES notation for trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate?
The canonical SMILES for trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate is COC(=O)c1ccc2c(c1)C1c3ccc(C(=O)OC)cc3C2c2cc(C(=O)OC)ccc21.
What is the InChIKey of trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate?
The InChIKey is CDXGHRIVVRRATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O6/c1-30-24(27)13-6-9-18-19(10-13)22-16-7-4-14(25(28)31-2)11-20(16)23(18)21-12-15(26(29)32-3)5-8-17(21)22/h4-12,22-23H,1-3H3.
What are the key properties of trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate?
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate has a molecular weight of 428.44 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate is sourced from PubChem (CID 126722610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).