dimethyl (4aS,7aS,7bR)-3,7b-dimethyl-4-oxo-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-6,6-dicarboxylate

C17H22O5 — CID 102108596

IUPACdimethyl (4aS,7aS,7bR)-3,7b-dimethyl-4-oxo-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2C(=O)C(C)=C3CC[C@]3(C)[C@H]2C1
InChIInChI=1S/C17H22O5/c1-9-11-5-6-16(11,2)12-8-17(14(19)21-3,15(20)22-4)7-10(12)13(9)18/h10,12H,5-8H2,1-4H3/t10-,12-,16-/m0/s1
InChIKeyGIAXVWJRTZSMMK-PKWAYOAASA-N
MW306.36 g/mol
LogP2.04
Rot. Bonds2

About dimethyl (4aS,7aS,7bR)-3,7b-dimethyl-4-oxo-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-6,6-dicarboxylate

dimethyl (4aS,7aS,7bR)-3,7b-dimethyl-4-oxo-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-6,6-dicarboxylate (PubChem CID 102108596) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is dimethyl (4aS,7aS,7bR)-3,7b-dimethyl-4-oxo-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4aS,7aS,7bR)-3,7b-dimethyl-4-oxo-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-6,6-dicarboxylate
PubChem CID102108596
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namedimethyl (4aS,7aS,7bR)-3,7b-dimethyl-4-oxo-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2C(=O)C(C)=C3CC[C@]3(C)[C@H]2C1
InChIInChI=1S/C17H22O5/c1-9-11-5-6-16(11,2)12-8-17(14(19)21-3,15(20)22-4)7-10(12)13(9)18/h10,12H,5-8H2,1-4H3/t10-,12-,16-/m0/s1
InChIKeyGIAXVWJRTZSMMK-PKWAYOAASA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl (4aS,7aS,7bR)-3,7b-dimethyl-4-oxo-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-6,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (4aS,7aS,7bR)-3,7b-dimethyl-4-oxo-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-6,6-dicarboxylate?
The IUPAC name of dimethyl (4aS,7aS,7bR)-3,7b-dimethyl-4-oxo-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-6,6-dicarboxylate (CID 102108596) is dimethyl (4aS,7aS,7bR)-3,7b-dimethyl-4-oxo-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-6,6-dicarboxylate.
What is the SMILES notation for dimethyl (4aS,7aS,7bR)-3,7b-dimethyl-4-oxo-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-6,6-dicarboxylate?
The canonical SMILES for dimethyl (4aS,7aS,7bR)-3,7b-dimethyl-4-oxo-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H]2C(=O)C(C)=C3CC[C@]3(C)[C@H]2C1.
What is the InChIKey of dimethyl (4aS,7aS,7bR)-3,7b-dimethyl-4-oxo-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-6,6-dicarboxylate?
The InChIKey is GIAXVWJRTZSMMK-PKWAYOAASA-N. The full InChI is InChI=1S/C17H22O5/c1-9-11-5-6-16(11,2)12-8-17(14(19)21-3,15(20)22-4)7-10(12)13(9)18/h10,12H,5-8H2,1-4H3/t10-,12-,16-/m0/s1.
What are the key properties of dimethyl (4aS,7aS,7bR)-3,7b-dimethyl-4-oxo-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-6,6-dicarboxylate?
dimethyl (4aS,7aS,7bR)-3,7b-dimethyl-4-oxo-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-6,6-dicarboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4aS,7aS,7bR)-3,7b-dimethyl-4-oxo-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-6,6-dicarboxylate is sourced from PubChem (CID 102108596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).