5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene

C33H42O6 — CID 4918984

IUPAC5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
SMILESCCOc1cc2c(cc1OCC)Cc1cc(OCC)c(OCC)cc1Cc1cc(OCC)c(OCC)cc1C2
InChIInChI=1S/C33H42O6/c1-7-34-28-16-22-13-24-18-30(36-9-3)32(38-11-5)20-26(24)15-27-21-33(39-12-6)31(37-10-4)19-25(27)14-23(22)17-29(28)35-8-2/h16-21H,7-15H2,1-6H3
InChIKeyIWJWAWDBOXNNCB-UHFFFAOYSA-N
MW534.69 g/mol
LogP7.16
Rot. Bonds12

About 5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene

5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene (PubChem CID 4918984) has the molecular formula C33H42O6 and a molecular weight of 534.69 g/mol. Its IUPAC name is 5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene.

Molecular Properties

Compound Name5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
PubChem CID4918984
Molecular FormulaC33H42O6
Molecular Weight534.69 g/mol
Exact Mass534.30
IUPAC Name5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
SMILESCCOc1cc2c(cc1OCC)Cc1cc(OCC)c(OCC)cc1Cc1cc(OCC)c(OCC)cc1C2
InChIInChI=1S/C33H42O6/c1-7-34-28-16-22-13-24-18-30(36-9-3)32(38-11-5)20-26(24)15-27-21-33(39-12-6)31(37-10-4)19-25(27)14-23(22)17-29(28)35-8-2/h16-21H,7-15H2,1-6H3
InChIKeyIWJWAWDBOXNNCB-UHFFFAOYSA-N
XLogP7.16
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene?
The IUPAC name of 5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene (CID 4918984) is 5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene.
What is the SMILES notation for 5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene?
The canonical SMILES for 5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene is CCOc1cc2c(cc1OCC)Cc1cc(OCC)c(OCC)cc1Cc1cc(OCC)c(OCC)cc1C2.
What is the InChIKey of 5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene?
The InChIKey is IWJWAWDBOXNNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O6/c1-7-34-28-16-22-13-24-18-30(36-9-3)32(38-11-5)20-26(24)15-27-21-33(39-12-6)31(37-10-4)19-25(27)14-23(22)17-29(28)35-8-2/h16-21H,7-15H2,1-6H3.
What are the key properties of 5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene?
5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene has a molecular weight of 534.69 g/mol, XLogP of 7.16, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene is sourced from PubChem (CID 4918984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).