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

C21H26O8 — CID 102292981

IUPACtetramethyl (3aS,5aS)-5-methylidene-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate
SMILESC=C1C[C@H]2CC(C(=O)OC)(C(=O)OC)CC2=C2CC(C(=O)OC)(C(=O)OC)C[C@@H]12
InChIInChI=1S/C21H26O8/c1-11-6-12-7-20(16(22)26-2,17(23)27-3)9-14(12)15-10-21(8-13(11)15,18(24)28-4)19(25)29-5/h12-13H,1,6-10H2,2-5H3/t12-,13-/m0/s1
InChIKeyDGWCKWVHQRPIQF-STQMWFEESA-N
MW406.43 g/mol
LogP1.73
Rot. Bonds4

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

tetramethyl (3aS,5aS)-5-methylidene-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate (PubChem CID 102292981) has the molecular formula C21H26O8 and a molecular weight of 406.43 g/mol. Its IUPAC name is tetramethyl (3aS,5aS)-5-methylidene-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (3aS,5aS)-5-methylidene-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate
PubChem CID102292981
Molecular FormulaC21H26O8
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Nametetramethyl (3aS,5aS)-5-methylidene-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate
SMILESC=C1C[C@H]2CC(C(=O)OC)(C(=O)OC)CC2=C2CC(C(=O)OC)(C(=O)OC)C[C@@H]12
InChIInChI=1S/C21H26O8/c1-11-6-12-7-20(16(22)26-2,17(23)27-3)9-14(12)15-10-21(8-13(11)15,18(24)28-4)19(25)29-5/h12-13H,1,6-10H2,2-5H3/t12-,13-/m0/s1
InChIKeyDGWCKWVHQRPIQF-STQMWFEESA-N
XLogP1.73
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 51.73
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,5aS)-5-methylidene-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate?
The IUPAC name of tetramethyl (3aS,5aS)-5-methylidene-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate (CID 102292981) is tetramethyl (3aS,5aS)-5-methylidene-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate.
What is the SMILES notation for tetramethyl (3aS,5aS)-5-methylidene-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate?
The canonical SMILES for tetramethyl (3aS,5aS)-5-methylidene-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate is C=C1C[C@H]2CC(C(=O)OC)(C(=O)OC)CC2=C2CC(C(=O)OC)(C(=O)OC)C[C@@H]12.
What is the InChIKey of tetramethyl (3aS,5aS)-5-methylidene-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate?
The InChIKey is DGWCKWVHQRPIQF-STQMWFEESA-N. The full InChI is InChI=1S/C21H26O8/c1-11-6-12-7-20(16(22)26-2,17(23)27-3)9-14(12)15-10-21(8-13(11)15,18(24)28-4)19(25)29-5/h12-13H,1,6-10H2,2-5H3/t12-,13-/m0/s1.
What are the key properties of tetramethyl (3aS,5aS)-5-methylidene-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate?
tetramethyl (3aS,5aS)-5-methylidene-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate has a molecular weight of 406.43 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (3aS,5aS)-5-methylidene-3,3a,4,5a,6,8-hexahydro-1H-as-indacene-2,2,7,7-tetracarboxylate is sourced from PubChem (CID 102292981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).