dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e][2]benzofuran-7,7-dicarboxylate

C20H28O5 — CID 139257450

IUPACdimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e][2]benzofuran-7,7-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C3COC[C@@H]3C/C(=C/C(C)(C)C)[C@@H]2C1
InChIInChI=1S/C20H28O5/c1-19(2,3)7-12-6-13-10-25-11-16(13)15-9-20(8-14(12)15,17(21)23-4)18(22)24-5/h7,13-14H,6,8-11H2,1-5H3/b12-7-/t13-,14-/m0/s1
InChIKeyMGPVICZVRLJOFT-OBFMZJQYSA-N
MW348.44 g/mol
LogP3.05
Rot. Bonds2

About dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e][2]benzofuran-7,7-dicarboxylate

dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e][2]benzofuran-7,7-dicarboxylate (PubChem CID 139257450) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e][2]benzofuran-7,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e][2]benzofuran-7,7-dicarboxylate
PubChem CID139257450
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Namedimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e][2]benzofuran-7,7-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C3COC[C@@H]3C/C(=C/C(C)(C)C)[C@@H]2C1
InChIInChI=1S/C20H28O5/c1-19(2,3)7-12-6-13-10-25-11-16(13)15-9-20(8-14(12)15,17(21)23-4)18(22)24-5/h7,13-14H,6,8-11H2,1-5H3/b12-7-/t13-,14-/m0/s1
InChIKeyMGPVICZVRLJOFT-OBFMZJQYSA-N
XLogP3.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e][2]benzofuran-7,7-dicarboxylate?
The IUPAC name of dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e][2]benzofuran-7,7-dicarboxylate (CID 139257450) is dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e][2]benzofuran-7,7-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e][2]benzofuran-7,7-dicarboxylate?
The canonical SMILES for dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e][2]benzofuran-7,7-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C3COC[C@@H]3C/C(=C/C(C)(C)C)[C@@H]2C1.
What is the InChIKey of dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e][2]benzofuran-7,7-dicarboxylate?
The InChIKey is MGPVICZVRLJOFT-OBFMZJQYSA-N. The full InChI is InChI=1S/C20H28O5/c1-19(2,3)7-12-6-13-10-25-11-16(13)15-9-20(8-14(12)15,17(21)23-4)18(22)24-5/h7,13-14H,6,8-11H2,1-5H3/b12-7-/t13-,14-/m0/s1.
What are the key properties of dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e][2]benzofuran-7,7-dicarboxylate?
dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e][2]benzofuran-7,7-dicarboxylate has a molecular weight of 348.44 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,5Z,5aS)-5-(2,2-dimethylpropylidene)-3,3a,4,5a,6,8-hexahydro-1H-cyclopenta[e][2]benzofuran-7,7-dicarboxylate is sourced from PubChem (CID 139257450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).