triethyl 2,5,8-tribenzyl-1,3,4,6,7,9-hexahydrocyclopenta[e]-as-indacene-2,5,8-tricarboxylate

C45H48O6 — CID 12033456

IUPACtriethyl 2,5,8-tribenzyl-1,3,4,6,7,9-hexahydrocyclopenta[e]-as-indacene-2,5,8-tricarboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)Cc2c3c(c4c(c2C1)CC(Cc1ccccc1)(C(=O)OCC)C4)CC(Cc1ccccc1)(C(=O)OCC)C3
InChIInChI=1S/C45H48O6/c1-4-49-40(46)43(22-31-16-10-7-11-17-31)25-34-35(26-43)37-28-45(42(48)51-6-3,24-33-20-14-9-15-21-33)30-39(37)38-29-44(27-36(34)38,41(47)50-5-2)23-32-18-12-8-13-19-32/h7-21H,4-6,22-30H2,1-3H3
InChIKeyOGUNLAGGFCCVJQ-UHFFFAOYSA-N
MW684.87 g/mol
LogP7.36
Rot. Bonds12

About triethyl 2,5,8-tribenzyl-1,3,4,6,7,9-hexahydrocyclopenta[e]-as-indacene-2,5,8-tricarboxylate

triethyl 2,5,8-tribenzyl-1,3,4,6,7,9-hexahydrocyclopenta[e]-as-indacene-2,5,8-tricarboxylate (PubChem CID 12033456) has the molecular formula C45H48O6 and a molecular weight of 684.87 g/mol. Its IUPAC name is triethyl 2,5,8-tribenzyl-1,3,4,6,7,9-hexahydrocyclopenta[e]-as-indacene-2,5,8-tricarboxylate.

Molecular Properties

Compound Nametriethyl 2,5,8-tribenzyl-1,3,4,6,7,9-hexahydrocyclopenta[e]-as-indacene-2,5,8-tricarboxylate
PubChem CID12033456
Molecular FormulaC45H48O6
Molecular Weight684.87 g/mol
Exact Mass684.35
IUPAC Nametriethyl 2,5,8-tribenzyl-1,3,4,6,7,9-hexahydrocyclopenta[e]-as-indacene-2,5,8-tricarboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)Cc2c3c(c4c(c2C1)CC(Cc1ccccc1)(C(=O)OCC)C4)CC(Cc1ccccc1)(C(=O)OCC)C3
InChIInChI=1S/C45H48O6/c1-4-49-40(46)43(22-31-16-10-7-11-17-31)25-34-35(26-43)37-28-45(42(48)51-6-3,24-33-20-14-9-15-21-33)30-39(37)38-29-44(27-36(34)38,41(47)50-5-2)23-32-18-12-8-13-19-32/h7-21H,4-6,22-30H2,1-3H3
InChIKeyOGUNLAGGFCCVJQ-UHFFFAOYSA-N
XLogP7.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.87
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triethyl 2,5,8-tribenzyl-1,3,4,6,7,9-hexahydrocyclopenta[e]-as-indacene-2,5,8-tricarboxylate?
The IUPAC name of triethyl 2,5,8-tribenzyl-1,3,4,6,7,9-hexahydrocyclopenta[e]-as-indacene-2,5,8-tricarboxylate (CID 12033456) is triethyl 2,5,8-tribenzyl-1,3,4,6,7,9-hexahydrocyclopenta[e]-as-indacene-2,5,8-tricarboxylate.
What is the SMILES notation for triethyl 2,5,8-tribenzyl-1,3,4,6,7,9-hexahydrocyclopenta[e]-as-indacene-2,5,8-tricarboxylate?
The canonical SMILES for triethyl 2,5,8-tribenzyl-1,3,4,6,7,9-hexahydrocyclopenta[e]-as-indacene-2,5,8-tricarboxylate is CCOC(=O)C1(Cc2ccccc2)Cc2c3c(c4c(c2C1)CC(Cc1ccccc1)(C(=O)OCC)C4)CC(Cc1ccccc1)(C(=O)OCC)C3.
What is the InChIKey of triethyl 2,5,8-tribenzyl-1,3,4,6,7,9-hexahydrocyclopenta[e]-as-indacene-2,5,8-tricarboxylate?
The InChIKey is OGUNLAGGFCCVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48O6/c1-4-49-40(46)43(22-31-16-10-7-11-17-31)25-34-35(26-43)37-28-45(42(48)51-6-3,24-33-20-14-9-15-21-33)30-39(37)38-29-44(27-36(34)38,41(47)50-5-2)23-32-18-12-8-13-19-32/h7-21H,4-6,22-30H2,1-3H3.
What are the key properties of triethyl 2,5,8-tribenzyl-1,3,4,6,7,9-hexahydrocyclopenta[e]-as-indacene-2,5,8-tricarboxylate?
triethyl 2,5,8-tribenzyl-1,3,4,6,7,9-hexahydrocyclopenta[e]-as-indacene-2,5,8-tricarboxylate has a molecular weight of 684.87 g/mol, XLogP of 7.36, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 2,5,8-tribenzyl-1,3,4,6,7,9-hexahydrocyclopenta[e]-as-indacene-2,5,8-tricarboxylate is sourced from PubChem (CID 12033456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).