5,12,17,18-tetramethylpentacyclo[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-dicarboxylic acid

C26H22O4 — CID 163726690

IUPAC5,12,17,18-tetramethylpentacyclo[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-dicarboxylic acid
SMILESCc1cc2c(cc1C)C1c3cc(C)c(C(=O)O)cc3C2c2cc(C)c(C(=O)O)cc21
InChIInChI=1S/C26H22O4/c1-11-5-17-18(6-12(11)2)24-20-8-14(4)15(25(27)28)9-21(20)23(17)19-7-13(3)16(26(29)30)10-22(19)24/h5-10,23-24H,1-4H3,(H,27,28)(H,29,30)
InChIKeyDPSHYWCEJVODIB-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.30
Rot. Bonds2

About 5,12,17,18-tetramethylpentacyclo[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-dicarboxylic acid

5,12,17,18-tetramethylpentacyclo[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-dicarboxylic acid (PubChem CID 163726690) has the molecular formula C26H22O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 5,12,17,18-tetramethylpentacyclo[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-dicarboxylic acid.

Molecular Properties

Compound Name5,12,17,18-tetramethylpentacyclo[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-dicarboxylic acid
PubChem CID163726690
Molecular FormulaC26H22O4
Molecular Weight398.46 g/mol
Exact Mass398.15
IUPAC Name5,12,17,18-tetramethylpentacyclo[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-dicarboxylic acid
SMILESCc1cc2c(cc1C)C1c3cc(C)c(C(=O)O)cc3C2c2cc(C)c(C(=O)O)cc21
InChIInChI=1S/C26H22O4/c1-11-5-17-18(6-12(11)2)24-20-8-14(4)15(25(27)28)9-21(20)23(17)19-7-13(3)16(26(29)30)10-22(19)24/h5-10,23-24H,1-4H3,(H,27,28)(H,29,30)
InChIKeyDPSHYWCEJVODIB-UHFFFAOYSA-N
XLogP5.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5,12,17,18-tetramethylpentacyclo[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-dicarboxylic acid with MolForge

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Related Compounds

CID 162313209
CID 162313209
4-carbamoyl-2,5-dimethylbenzoic acid
CID 165441285
1-amino-6-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 55272682
ethane;4-methoxy-2,5-dimethylbenzoic acid
CID 145075043
5-iodo-2,4-dimethylbenzoic acid
CID 23091875
4-cyclobutyl-5-ethynyl-2-methylbenzoic acid
CID 123534129
5-(1-aminoethyl)-2,4-dimethylbenzoic acid
CID 55296170
4-bromo-2,5-dimethylbenzoic acid;ethane
CID 143667305
4-(4-carboxy-2,5-dimethylphenoxy)-2,5-dimethylbenzoic acid
CID 139991122
5-fluoro-4-methoxy-2-methylbenzoic acid
CID 84769291
4,5,11,12-tetramethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene
CID 4180281
ethane;5-ethyl-2,4-dimethylbenzoic acid
CID 142198563

Frequently Asked Questions

What is the IUPAC name of 5,12,17,18-tetramethylpentacyclo[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-dicarboxylic acid?
The IUPAC name of 5,12,17,18-tetramethylpentacyclo[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-dicarboxylic acid (CID 163726690) is 5,12,17,18-tetramethylpentacyclo[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-dicarboxylic acid.
What is the SMILES notation for 5,12,17,18-tetramethylpentacyclo[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-dicarboxylic acid?
The canonical SMILES for 5,12,17,18-tetramethylpentacyclo[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-dicarboxylic acid is Cc1cc2c(cc1C)C1c3cc(C)c(C(=O)O)cc3C2c2cc(C)c(C(=O)O)cc21.
What is the InChIKey of 5,12,17,18-tetramethylpentacyclo[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-dicarboxylic acid?
The InChIKey is DPSHYWCEJVODIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O4/c1-11-5-17-18(6-12(11)2)24-20-8-14(4)15(25(27)28)9-21(20)23(17)19-7-13(3)16(26(29)30)10-22(19)24/h5-10,23-24H,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 5,12,17,18-tetramethylpentacyclo[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-dicarboxylic acid?
5,12,17,18-tetramethylpentacyclo[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-dicarboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 5.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12,17,18-tetramethylpentacyclo[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-dicarboxylic acid is sourced from PubChem (CID 163726690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).