tetramethyl 1,9-dimethylidene-4,5,7,8-tetrahydro-2H-benzo[7]annulene-3,3,6,6-tetracarboxylate

C21H26O8 — CID 10573384

IUPACtetramethyl 1,9-dimethylidene-4,5,7,8-tetrahydro-2H-benzo[7]annulene-3,3,6,6-tetracarboxylate
SMILESC=C1CCC(C(=O)OC)(C(=O)OC)CC2=C1C(=C)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C21H26O8/c1-12-7-8-20(16(22)26-3,17(23)27-4)10-14-11-21(18(24)28-5,19(25)29-6)9-13(2)15(12)14/h1-2,7-11H2,3-6H3
InChIKeyLWPWXSNZHVFDRY-UHFFFAOYSA-N
MW406.43 g/mol
LogP2.04
Rot. Bonds4

About tetramethyl 1,9-dimethylidene-4,5,7,8-tetrahydro-2H-benzo[7]annulene-3,3,6,6-tetracarboxylate

tetramethyl 1,9-dimethylidene-4,5,7,8-tetrahydro-2H-benzo[7]annulene-3,3,6,6-tetracarboxylate (PubChem CID 10573384) has the molecular formula C21H26O8 and a molecular weight of 406.43 g/mol. Its IUPAC name is tetramethyl 1,9-dimethylidene-4,5,7,8-tetrahydro-2H-benzo[7]annulene-3,3,6,6-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1,9-dimethylidene-4,5,7,8-tetrahydro-2H-benzo[7]annulene-3,3,6,6-tetracarboxylate
PubChem CID10573384
Molecular FormulaC21H26O8
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Nametetramethyl 1,9-dimethylidene-4,5,7,8-tetrahydro-2H-benzo[7]annulene-3,3,6,6-tetracarboxylate
SMILESC=C1CCC(C(=O)OC)(C(=O)OC)CC2=C1C(=C)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C21H26O8/c1-12-7-8-20(16(22)26-3,17(23)27-4)10-14-11-21(18(24)28-5,19(25)29-6)9-13(2)15(12)14/h1-2,7-11H2,3-6H3
InChIKeyLWPWXSNZHVFDRY-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
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'}

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Frequently Asked Questions

What is the IUPAC name of tetramethyl 1,9-dimethylidene-4,5,7,8-tetrahydro-2H-benzo[7]annulene-3,3,6,6-tetracarboxylate?
The IUPAC name of tetramethyl 1,9-dimethylidene-4,5,7,8-tetrahydro-2H-benzo[7]annulene-3,3,6,6-tetracarboxylate (CID 10573384) is tetramethyl 1,9-dimethylidene-4,5,7,8-tetrahydro-2H-benzo[7]annulene-3,3,6,6-tetracarboxylate.
What is the SMILES notation for tetramethyl 1,9-dimethylidene-4,5,7,8-tetrahydro-2H-benzo[7]annulene-3,3,6,6-tetracarboxylate?
The canonical SMILES for tetramethyl 1,9-dimethylidene-4,5,7,8-tetrahydro-2H-benzo[7]annulene-3,3,6,6-tetracarboxylate is C=C1CCC(C(=O)OC)(C(=O)OC)CC2=C1C(=C)CC(C(=O)OC)(C(=O)OC)C2.
What is the InChIKey of tetramethyl 1,9-dimethylidene-4,5,7,8-tetrahydro-2H-benzo[7]annulene-3,3,6,6-tetracarboxylate?
The InChIKey is LWPWXSNZHVFDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O8/c1-12-7-8-20(16(22)26-3,17(23)27-4)10-14-11-21(18(24)28-5,19(25)29-6)9-13(2)15(12)14/h1-2,7-11H2,3-6H3.
What are the key properties of tetramethyl 1,9-dimethylidene-4,5,7,8-tetrahydro-2H-benzo[7]annulene-3,3,6,6-tetracarboxylate?
tetramethyl 1,9-dimethylidene-4,5,7,8-tetrahydro-2H-benzo[7]annulene-3,3,6,6-tetracarboxylate has a molecular weight of 406.43 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 1,9-dimethylidene-4,5,7,8-tetrahydro-2H-benzo[7]annulene-3,3,6,6-tetracarboxylate is sourced from PubChem (CID 10573384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).