tetrakis[(1S,2R,3R,4S)-3-(cyclohexylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2,4,5-tetracarboxylate

C78H118O8 — CID 10011564

About tetrakis[(1S,2R,3R,4S)-3-(cyclohexylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2,4,5-tetracarboxylate

tetrakis[(1S,2R,3R,4S)-3-(cyclohexylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2,4,5-tetracarboxylate (PubChem CID 10011564) has the molecular formula C78H118O8 and a molecular weight of 1183.79 g/mol. Its IUPAC name is tetrakis[(1S,2R,3R,4S)-3-(cyclohexylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2,4,5-tetracarboxylate.

Molecular Properties

• Compound Name: tetrakis[(1S,2R,3R,4S)-3-(cyclohexylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2,4,5-tetracarboxylate
• PubChem CID: 10011564
• Molecular Formula: C78H118O8
• Molecular Weight: 1183.79 g/mol
• Exact Mass: 1182.88
• IUPAC Name: tetrakis[(1S,2R,3R,4S)-3-(cyclohexylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2,4,5-tetracarboxylate
• SMILES: CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)c1cc(C(=O)O[C@@H]3[C@H](CC4CCCCC4)[C@@H]4CC[C@@]3(C)C4(C)C)c(C(=O)O[C@@H]3[C@H](CC4CCCCC4)[C@@H]4CC[C@@]3(C)C4(C)C)cc1C(=O)O[C@@H]1[C@H](CC3CCCCC3)[C@@H]3CC[C@@]1(C)C3(C)C)[C@@H]2CC1CCCCC1
• InChI: InChI=1S/C78H118O8/c1-71(2)59-33-37-75(71,9)63(55(59)41-47-25-17-13-18-26-47)83-67(79)51-45-53(69(81)85-65-57(43-49-29-21-15-22-30-49)61-35-39-77(65,11)73(61,5)6)54(70(82)86-66-58(44-50-31-23-16-24-32-50)62-36-40-78(66,12)74(62,7)8)46-52(51)68(80)84-64-56(42-48-27-19-14-20-28-48)60-34-38-76(64,10)72(60,3)4/h45-50,55-66H,13-44H2,1-12H3/t55-,56-,57-,58-,59+,60+,61+,62+,63-,64-,65-,66-,75-,76-,77-,78-/m1/s1
• InChIKey: OSDFECFNUSAXQP-GFQDJMPXSA-N
• XLogP: 19.96
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1183.79
LogP ≤ 5	19.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis[(1S,2R,3R,4S)-3-(cyclohexylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2,4,5-tetracarboxylate?

The IUPAC name of tetrakis[(1S,2R,3R,4S)-3-(cyclohexylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2,4,5-tetracarboxylate (CID 10011564) is tetrakis[(1S,2R,3R,4S)-3-(cyclohexylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2,4,5-tetracarboxylate.

What is the SMILES notation for tetrakis[(1S,2R,3R,4S)-3-(cyclohexylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2,4,5-tetracarboxylate?

The canonical SMILES for tetrakis[(1S,2R,3R,4S)-3-(cyclohexylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2,4,5-tetracarboxylate is CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)c1cc(C(=O)O[C@@H]3[C@H](CC4CCCCC4)[C@@H]4CC[C@@]3(C)C4(C)C)c(C(=O)O[C@@H]3[C@H](CC4CCCCC4)[C@@H]4CC[C@@]3(C)C4(C)C)cc1C(=O)O[C@@H]1[C@H](CC3CCCCC3)[C@@H]3CC[C@@]1(C)C3(C)C)[C@@H]2CC1CCCCC1.

What is the InChIKey of tetrakis[(1S,2R,3R,4S)-3-(cyclohexylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2,4,5-tetracarboxylate?

The InChIKey is OSDFECFNUSAXQP-GFQDJMPXSA-N. The full InChI is InChI=1S/C78H118O8/c1-71(2)59-33-37-75(71,9)63(55(59)41-47-25-17-13-18-26-47)83-67(79)51-45-53(69(81)85-65-57(43-49-29-21-15-22-30-49)61-35-39-77(65,11)73(61,5)6)54(70(82)86-66-58(44-50-31-23-16-24-32-50)62-36-40-78(66,12)74(62,7)8)46-52(51)68(80)84-64-56(42-48-27-19-14-20-28-48)60-34-38-76(64,10)72(60,3)4/h45-50,55-66H,13-44H2,1-12H3/t55-,56-,57-,58-,59+,60+,61+,62+,63-,64-,65-,66-,75-,76-,77-,78-/m1/s1.

What are the key properties of tetrakis[(1S,2R,3R,4S)-3-(cyclohexylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2,4,5-tetracarboxylate?

tetrakis[(1S,2R,3R,4S)-3-(cyclohexylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2,4,5-tetracarboxylate has a molecular weight of 1183.79 g/mol, XLogP of 19.96, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis[(1S,2R,3R,4S)-3-(cyclohexylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 10011564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).