dimethyl tetracyclo[13.2.2.28,11.02,7]henicosa-1(17),2,4,6,8(21),9,11(20),15,18-nonaene-4,5-dicarboxylate

C25H22O4 — CID 633563

IUPACdimethyl tetracyclo[13.2.2.28,11.02,7]henicosa-1(17),2,4,6,8(21),9,11(20),15,18-nonaene-4,5-dicarboxylate
SMILESCOC(=O)c1cc2c(cc1C(=O)OC)-c1ccc(cc1)CCCc1ccc-2cc1
InChIInChI=1S/C25H22O4/c1-28-24(26)22-14-20-18-10-6-16(7-11-18)4-3-5-17-8-12-19(13-9-17)21(20)15-23(22)25(27)29-2/h6-15H,3-5H2,1-2H3
InChIKeyGARVCOPGJUSPNU-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.08
Rot. Bonds2

About dimethyl tetracyclo[13.2.2.28,11.02,7]henicosa-1(17),2,4,6,8(21),9,11(20),15,18-nonaene-4,5-dicarboxylate

dimethyl tetracyclo[13.2.2.28,11.02,7]henicosa-1(17),2,4,6,8(21),9,11(20),15,18-nonaene-4,5-dicarboxylate (PubChem CID 633563) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is dimethyl tetracyclo[13.2.2.28,11.02,7]henicosa-1(17),2,4,6,8(21),9,11(20),15,18-nonaene-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl tetracyclo[13.2.2.28,11.02,7]henicosa-1(17),2,4,6,8(21),9,11(20),15,18-nonaene-4,5-dicarboxylate
PubChem CID633563
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Namedimethyl tetracyclo[13.2.2.28,11.02,7]henicosa-1(17),2,4,6,8(21),9,11(20),15,18-nonaene-4,5-dicarboxylate
SMILESCOC(=O)c1cc2c(cc1C(=O)OC)-c1ccc(cc1)CCCc1ccc-2cc1
InChIInChI=1S/C25H22O4/c1-28-24(26)22-14-20-18-10-6-16(7-11-18)4-3-5-17-8-12-19(13-9-17)21(20)15-23(22)25(27)29-2/h6-15H,3-5H2,1-2H3
InChIKeyGARVCOPGJUSPNU-UHFFFAOYSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl tetracyclo[13.2.2.28,11.02,7]henicosa-1(17),2,4,6,8(21),9,11(20),15,18-nonaene-4,5-dicarboxylate with MolForge

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Related Compounds

methyl bicyclo[8.2.2]tetradeca-1(12),10,13-triene-11-carboxylate
CID 14957120
methyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate
CID 13082513
dimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate
CID 44725366
methyl 6-phenyl-2,3-dihydro-1H-indene-5-carboxylate
CID 132566202
methyl tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate
CID 4200703
methyl 17-azabicyclo[14.2.2]icosa-1(19),16(20),17-triene-20-carboxylate
CID 101083824
methyl 5-methyl-2-(4-methylphenyl)benzoate
CID 22125905
4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469
methyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate
CID 67976976
methyl 4,5-difluoro-2-[4-(trifluoromethyl)phenyl]benzoate
CID 118835382
methyl 2-triphenylen-2-ylbenzoate
CID 142724319
methyl 2,4-dipyridin-4-ylbenzoate
CID 46317525

Frequently Asked Questions

What is the IUPAC name of dimethyl tetracyclo[13.2.2.28,11.02,7]henicosa-1(17),2,4,6,8(21),9,11(20),15,18-nonaene-4,5-dicarboxylate?
The IUPAC name of dimethyl tetracyclo[13.2.2.28,11.02,7]henicosa-1(17),2,4,6,8(21),9,11(20),15,18-nonaene-4,5-dicarboxylate (CID 633563) is dimethyl tetracyclo[13.2.2.28,11.02,7]henicosa-1(17),2,4,6,8(21),9,11(20),15,18-nonaene-4,5-dicarboxylate.
What is the SMILES notation for dimethyl tetracyclo[13.2.2.28,11.02,7]henicosa-1(17),2,4,6,8(21),9,11(20),15,18-nonaene-4,5-dicarboxylate?
The canonical SMILES for dimethyl tetracyclo[13.2.2.28,11.02,7]henicosa-1(17),2,4,6,8(21),9,11(20),15,18-nonaene-4,5-dicarboxylate is COC(=O)c1cc2c(cc1C(=O)OC)-c1ccc(cc1)CCCc1ccc-2cc1.
What is the InChIKey of dimethyl tetracyclo[13.2.2.28,11.02,7]henicosa-1(17),2,4,6,8(21),9,11(20),15,18-nonaene-4,5-dicarboxylate?
The InChIKey is GARVCOPGJUSPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4/c1-28-24(26)22-14-20-18-10-6-16(7-11-18)4-3-5-17-8-12-19(13-9-17)21(20)15-23(22)25(27)29-2/h6-15H,3-5H2,1-2H3.
What are the key properties of dimethyl tetracyclo[13.2.2.28,11.02,7]henicosa-1(17),2,4,6,8(21),9,11(20),15,18-nonaene-4,5-dicarboxylate?
dimethyl tetracyclo[13.2.2.28,11.02,7]henicosa-1(17),2,4,6,8(21),9,11(20),15,18-nonaene-4,5-dicarboxylate has a molecular weight of 386.45 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl tetracyclo[13.2.2.28,11.02,7]henicosa-1(17),2,4,6,8(21),9,11(20),15,18-nonaene-4,5-dicarboxylate is sourced from PubChem (CID 633563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).