tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate

C32H32O8 — CID 135054695

IUPACtetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(c3ccccc3)C(c3ccccc3)=C3CC(C(=O)OC)(C(=O)OC)C[C@H]3[C@@H]2C1
InChIInChI=1S/C32H32O8/c1-37-27(33)31(28(34)38-2)15-21-22-16-32(29(35)39-3,30(36)40-4)18-24(22)26(20-13-9-6-10-14-20)25(23(21)17-31)19-11-7-5-8-12-19/h5-14,21-22H,15-18H2,1-4H3/t21-,22-/m0/s1
InChIKeyQTBZEZDNXZXMGL-VXKWHMMOSA-N
MW544.60 g/mol
LogP4.39
Rot. Bonds6

About tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate

tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate (PubChem CID 135054695) has the molecular formula C32H32O8 and a molecular weight of 544.60 g/mol. Its IUPAC name is tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
PubChem CID135054695
Molecular FormulaC32H32O8
Molecular Weight544.60 g/mol
Exact Mass544.21
IUPAC Nametetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(c3ccccc3)C(c3ccccc3)=C3CC(C(=O)OC)(C(=O)OC)C[C@H]3[C@@H]2C1
InChIInChI=1S/C32H32O8/c1-37-27(33)31(28(34)38-2)15-21-22-16-32(29(35)39-3,30(36)40-4)18-24(22)26(20-13-9-6-10-14-20)25(23(21)17-31)19-11-7-5-8-12-19/h5-14,21-22H,15-18H2,1-4H3/t21-,22-/m0/s1
InChIKeyQTBZEZDNXZXMGL-VXKWHMMOSA-N
XLogP4.39
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate?
The IUPAC name of tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate (CID 135054695) is tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate.
What is the SMILES notation for tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate?
The canonical SMILES for tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate is COC(=O)C1(C(=O)OC)CC2=C(c3ccccc3)C(c3ccccc3)=C3CC(C(=O)OC)(C(=O)OC)C[C@H]3[C@@H]2C1.
What is the InChIKey of tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate?
The InChIKey is QTBZEZDNXZXMGL-VXKWHMMOSA-N. The full InChI is InChI=1S/C32H32O8/c1-37-27(33)31(28(34)38-2)15-21-22-16-32(29(35)39-3,30(36)40-4)18-24(22)26(20-13-9-6-10-14-20)25(23(21)17-31)19-11-7-5-8-12-19/h5-14,21-22H,15-18H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate?
tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate has a molecular weight of 544.60 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate is sourced from PubChem (CID 135054695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).