dimethyl (3aS,7aR)-7a-methyl-7-oxo-2,3,3a,6-tetrahydro-1H-indene-4,5-dicarboxylate

C14H18O5 — CID 132509422

IUPACdimethyl (3aS,7aR)-7a-methyl-7-oxo-2,3,3a,6-tetrahydro-1H-indene-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2CCC[C@@]2(C)C(=O)C1
InChIInChI=1S/C14H18O5/c1-14-6-4-5-9(14)11(13(17)19-3)8(7-10(14)15)12(16)18-2/h9H,4-7H2,1-3H3/t9-,14-/m1/s1
InChIKeyBCWCHIKZSWDMND-YMTOWFKASA-N
MW266.29 g/mol
LogP1.41
Rot. Bonds2

About dimethyl (3aS,7aR)-7a-methyl-7-oxo-2,3,3a,6-tetrahydro-1H-indene-4,5-dicarboxylate

dimethyl (3aS,7aR)-7a-methyl-7-oxo-2,3,3a,6-tetrahydro-1H-indene-4,5-dicarboxylate (PubChem CID 132509422) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is dimethyl (3aS,7aR)-7a-methyl-7-oxo-2,3,3a,6-tetrahydro-1H-indene-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,7aR)-7a-methyl-7-oxo-2,3,3a,6-tetrahydro-1H-indene-4,5-dicarboxylate
PubChem CID132509422
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namedimethyl (3aS,7aR)-7a-methyl-7-oxo-2,3,3a,6-tetrahydro-1H-indene-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2CCC[C@@]2(C)C(=O)C1
InChIInChI=1S/C14H18O5/c1-14-6-4-5-9(14)11(13(17)19-3)8(7-10(14)15)12(16)18-2/h9H,4-7H2,1-3H3/t9-,14-/m1/s1
InChIKeyBCWCHIKZSWDMND-YMTOWFKASA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl (3aS,7aR)-7a-methyl-7-oxo-2,3,3a,6-tetrahydro-1H-indene-4,5-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 (3aS,7aR)-7a-methyl-7-oxo-2,3,3a,6-tetrahydro-1H-indene-4,5-dicarboxylate?
The IUPAC name of dimethyl (3aS,7aR)-7a-methyl-7-oxo-2,3,3a,6-tetrahydro-1H-indene-4,5-dicarboxylate (CID 132509422) is dimethyl (3aS,7aR)-7a-methyl-7-oxo-2,3,3a,6-tetrahydro-1H-indene-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,7aR)-7a-methyl-7-oxo-2,3,3a,6-tetrahydro-1H-indene-4,5-dicarboxylate?
The canonical SMILES for dimethyl (3aS,7aR)-7a-methyl-7-oxo-2,3,3a,6-tetrahydro-1H-indene-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@H]2CCC[C@@]2(C)C(=O)C1.
What is the InChIKey of dimethyl (3aS,7aR)-7a-methyl-7-oxo-2,3,3a,6-tetrahydro-1H-indene-4,5-dicarboxylate?
The InChIKey is BCWCHIKZSWDMND-YMTOWFKASA-N. The full InChI is InChI=1S/C14H18O5/c1-14-6-4-5-9(14)11(13(17)19-3)8(7-10(14)15)12(16)18-2/h9H,4-7H2,1-3H3/t9-,14-/m1/s1.
What are the key properties of dimethyl (3aS,7aR)-7a-methyl-7-oxo-2,3,3a,6-tetrahydro-1H-indene-4,5-dicarboxylate?
dimethyl (3aS,7aR)-7a-methyl-7-oxo-2,3,3a,6-tetrahydro-1H-indene-4,5-dicarboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,7aR)-7a-methyl-7-oxo-2,3,3a,6-tetrahydro-1H-indene-4,5-dicarboxylate is sourced from PubChem (CID 132509422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).