hexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate

C32H32O12 — CID 13068956

IUPAChexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC2=C(C1)C1C3=C(CC(C(=O)OC)=C(C(=O)OC)C3)C2C2=C1CC(C(=O)OC)=C(C(=O)OC)C2
InChIInChI=1S/C32H32O12/c1-39-27(33)19-7-13-14(8-20(19)28(34)40-2)26-17-11-23(31(37)43-5)21(29(35)41-3)9-15(17)25(13)16-10-22(30(36)42-4)24(12-18(16)26)32(38)44-6/h25-26H,7-12H2,1-6H3
InChIKeyLNYDBOATTZFMMJ-UHFFFAOYSA-N
MW608.60 g/mol
LogP2.44
Rot. Bonds6

About hexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate

hexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate (PubChem CID 13068956) has the molecular formula C32H32O12 and a molecular weight of 608.60 g/mol. Its IUPAC name is hexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate.

Molecular Properties

Compound Namehexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate
PubChem CID13068956
Molecular FormulaC32H32O12
Molecular Weight608.60 g/mol
Exact Mass608.19
IUPAC Namehexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC2=C(C1)C1C3=C(CC(C(=O)OC)=C(C(=O)OC)C3)C2C2=C1CC(C(=O)OC)=C(C(=O)OC)C2
InChIInChI=1S/C32H32O12/c1-39-27(33)19-7-13-14(8-20(19)28(34)40-2)26-17-11-23(31(37)43-5)21(29(35)41-3)9-15(17)25(13)16-10-22(30(36)42-4)24(12-18(16)26)32(38)44-6/h25-26H,7-12H2,1-6H3
InChIKeyLNYDBOATTZFMMJ-UHFFFAOYSA-N
XLogP2.44
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.60
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze hexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate with MolForge

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Related Compounds

1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
CID 134086921
dimethyl 2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 129045730
dimethyl 2,3-dihydroxycyclohexa-1,3-diene-1,4-dicarboxylate
CID 54679371
tetramethyl 1-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate
CID 15247596
tetramethyl 1-acetyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate
CID 15247598
methyl 2-methylcyclobutene-1-carboxylate
CID 21107903
dimethyl 4-acetyl-5-ethylcyclohexa-1,4-diene-1,2-dicarboxylate
CID 101419026
methyl (4S)-2,4-dimethylcyclopentene-1-carboxylate
CID 58200009
methyl 5-amino-2,3-dihydrofuran-4-carboxylate
CID 12645597
dimethyl 3-tert-butylcyclobutene-1,2-dicarboxylate
CID 100947328
tetramethyl (1Z,5Z)-3,7-di(propan-2-yl)cycloocta-1,5-diene-1,2,5,6-tetracarboxylate
CID 11080386
methyl 2-amino-3,3-dimethylcyclopentene-1-carboxylate
CID 90258796

Frequently Asked Questions

What is the IUPAC name of hexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate?
The IUPAC name of hexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate (CID 13068956) is hexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate.
What is the SMILES notation for hexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate?
The canonical SMILES for hexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate is COC(=O)C1=C(C(=O)OC)CC2=C(C1)C1C3=C(CC(C(=O)OC)=C(C(=O)OC)C3)C2C2=C1CC(C(=O)OC)=C(C(=O)OC)C2.
What is the InChIKey of hexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate?
The InChIKey is LNYDBOATTZFMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O12/c1-39-27(33)19-7-13-14(8-20(19)28(34)40-2)26-17-11-23(31(37)43-5)21(29(35)41-3)9-15(17)25(13)16-10-22(30(36)42-4)24(12-18(16)26)32(38)44-6/h25-26H,7-12H2,1-6H3.
What are the key properties of hexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate?
hexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate has a molecular weight of 608.60 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate is sourced from PubChem (CID 13068956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).