tetramethyl (3aS,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate

C25H34O8 — CID 102292973

IUPACtetramethyl (3aS,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C3CC(C(=O)OC)(C(=O)OC)C[C@H]3/C(=C\C(C)(C)C)C[C@H]2C1
InChIInChI=1S/C25H34O8/c1-23(2,3)9-14-8-15-10-24(19(26)30-4,20(27)31-5)11-17(15)18-13-25(12-16(14)18,21(28)32-6)22(29)33-7/h9,15-16H,8,10-13H2,1-7H3/b14-9-/t15-,16-/m0/s1
InChIKeyIZTUDDGVKAPDIJ-RPZAIAHZSA-N
MW462.54 g/mol
LogP3.14
Rot. Bonds4

About tetramethyl (3aS,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate

tetramethyl (3aS,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate (PubChem CID 102292973) has the molecular formula C25H34O8 and a molecular weight of 462.54 g/mol. Its IUPAC name is tetramethyl (3aS,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (3aS,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate
PubChem CID102292973
Molecular FormulaC25H34O8
Molecular Weight462.54 g/mol
Exact Mass462.23
IUPAC Nametetramethyl (3aS,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C3CC(C(=O)OC)(C(=O)OC)C[C@H]3/C(=C\C(C)(C)C)C[C@H]2C1
InChIInChI=1S/C25H34O8/c1-23(2,3)9-14-8-15-10-24(19(26)30-4,20(27)31-5)11-17(15)18-13-25(12-16(14)18,21(28)32-6)22(29)33-7/h9,15-16H,8,10-13H2,1-7H3/b14-9-/t15-,16-/m0/s1
InChIKeyIZTUDDGVKAPDIJ-RPZAIAHZSA-N
XLogP3.14
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.14
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetramethyl (3aS,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate?
The IUPAC name of tetramethyl (3aS,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate (CID 102292973) is tetramethyl (3aS,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate.
What is the SMILES notation for tetramethyl (3aS,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate?
The canonical SMILES for tetramethyl (3aS,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate is COC(=O)C1(C(=O)OC)CC2=C3CC(C(=O)OC)(C(=O)OC)C[C@H]3/C(=C\C(C)(C)C)C[C@H]2C1.
What is the InChIKey of tetramethyl (3aS,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate?
The InChIKey is IZTUDDGVKAPDIJ-RPZAIAHZSA-N. The full InChI is InChI=1S/C25H34O8/c1-23(2,3)9-14-8-15-10-24(19(26)30-4,20(27)31-5)11-17(15)18-13-25(12-16(14)18,21(28)32-6)22(29)33-7/h9,15-16H,8,10-13H2,1-7H3/b14-9-/t15-,16-/m0/s1.
What are the key properties of tetramethyl (3aS,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate?
tetramethyl (3aS,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate has a molecular weight of 462.54 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (3aS,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate is sourced from PubChem (CID 102292973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).