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

C26H36O8 — CID 102292980

IUPACtetramethyl (3aS,4Z,5aS)-4-(2,2-dimethylpropylidene)-5a-methyl-1,3,3a,5,6,8-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C3CC(C(=O)OC)(C(=O)OC)C[C@]3(C)C/C(=C/C(C)(C)C)[C@@H]2C1
InChIInChI=1S/C26H36O8/c1-23(2,3)9-15-10-24(4)14-26(21(29)33-7,22(30)34-8)13-18(24)17-12-25(11-16(15)17,19(27)31-5)20(28)32-6/h9,16H,10-14H2,1-8H3/b15-9-/t16-,24-/m0/s1
InChIKeyATCYSFGHALMMLJ-ULPGHAPMSA-N
MW476.57 g/mol
LogP3.53
Rot. Bonds4

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

tetramethyl (3aS,4Z,5aS)-4-(2,2-dimethylpropylidene)-5a-methyl-1,3,3a,5,6,8-hexahydro-as-indacene-2,2,7,7-tetracarboxylate (PubChem CID 102292980) has the molecular formula C26H36O8 and a molecular weight of 476.57 g/mol. Its IUPAC name is tetramethyl (3aS,4Z,5aS)-4-(2,2-dimethylpropylidene)-5a-methyl-1,3,3a,5,6,8-hexahydro-as-indacene-2,2,7,7-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (3aS,4Z,5aS)-4-(2,2-dimethylpropylidene)-5a-methyl-1,3,3a,5,6,8-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
PubChem CID102292980
Molecular FormulaC26H36O8
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Nametetramethyl (3aS,4Z,5aS)-4-(2,2-dimethylpropylidene)-5a-methyl-1,3,3a,5,6,8-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C3CC(C(=O)OC)(C(=O)OC)C[C@]3(C)C/C(=C/C(C)(C)C)[C@@H]2C1
InChIInChI=1S/C26H36O8/c1-23(2,3)9-15-10-24(4)14-26(21(29)33-7,22(30)34-8)13-18(24)17-12-25(11-16(15)17,19(27)31-5)20(28)32-6/h9,16H,10-14H2,1-8H3/b15-9-/t16-,24-/m0/s1
InChIKeyATCYSFGHALMMLJ-ULPGHAPMSA-N
XLogP3.53
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.53
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,4Z,5aS)-4-(2,2-dimethylpropylidene)-5a-methyl-1,3,3a,5,6,8-hexahydro-as-indacene-2,2,7,7-tetracarboxylate?
The IUPAC name of tetramethyl (3aS,4Z,5aS)-4-(2,2-dimethylpropylidene)-5a-methyl-1,3,3a,5,6,8-hexahydro-as-indacene-2,2,7,7-tetracarboxylate (CID 102292980) is tetramethyl (3aS,4Z,5aS)-4-(2,2-dimethylpropylidene)-5a-methyl-1,3,3a,5,6,8-hexahydro-as-indacene-2,2,7,7-tetracarboxylate.
What is the SMILES notation for tetramethyl (3aS,4Z,5aS)-4-(2,2-dimethylpropylidene)-5a-methyl-1,3,3a,5,6,8-hexahydro-as-indacene-2,2,7,7-tetracarboxylate?
The canonical SMILES for tetramethyl (3aS,4Z,5aS)-4-(2,2-dimethylpropylidene)-5a-methyl-1,3,3a,5,6,8-hexahydro-as-indacene-2,2,7,7-tetracarboxylate is COC(=O)C1(C(=O)OC)CC2=C3CC(C(=O)OC)(C(=O)OC)C[C@]3(C)C/C(=C/C(C)(C)C)[C@@H]2C1.
What is the InChIKey of tetramethyl (3aS,4Z,5aS)-4-(2,2-dimethylpropylidene)-5a-methyl-1,3,3a,5,6,8-hexahydro-as-indacene-2,2,7,7-tetracarboxylate?
The InChIKey is ATCYSFGHALMMLJ-ULPGHAPMSA-N. The full InChI is InChI=1S/C26H36O8/c1-23(2,3)9-15-10-24(4)14-26(21(29)33-7,22(30)34-8)13-18(24)17-12-25(11-16(15)17,19(27)31-5)20(28)32-6/h9,16H,10-14H2,1-8H3/b15-9-/t16-,24-/m0/s1.
What are the key properties of tetramethyl (3aS,4Z,5aS)-4-(2,2-dimethylpropylidene)-5a-methyl-1,3,3a,5,6,8-hexahydro-as-indacene-2,2,7,7-tetracarboxylate?
tetramethyl (3aS,4Z,5aS)-4-(2,2-dimethylpropylidene)-5a-methyl-1,3,3a,5,6,8-hexahydro-as-indacene-2,2,7,7-tetracarboxylate has a molecular weight of 476.57 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (3aS,4Z,5aS)-4-(2,2-dimethylpropylidene)-5a-methyl-1,3,3a,5,6,8-hexahydro-as-indacene-2,2,7,7-tetracarboxylate is sourced from PubChem (CID 102292980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).