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

C15H22O4 — CID 134980504

IUPACdimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C)(C)[C@H]2C=CCC[C@H]21
InChIInChI=1S/C15H22O4/c1-14(2)9-15(12(16)18-3,13(17)19-4)11-8-6-5-7-10(11)14/h5,7,10-11H,6,8-9H2,1-4H3/t10-,11+/m0/s1
InChIKeyYZFYVRXEJOSGGE-WDEREUQCSA-N
MW266.34 g/mol
LogP2.33
Rot. Bonds2

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

dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate (PubChem CID 134980504) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
PubChem CID134980504
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namedimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C)(C)[C@H]2C=CCC[C@H]21
InChIInChI=1S/C15H22O4/c1-14(2)9-15(12(16)18-3,13(17)19-4)11-8-6-5-7-10(11)14/h5,7,10-11H,6,8-9H2,1-4H3/t10-,11+/m0/s1
InChIKeyYZFYVRXEJOSGGE-WDEREUQCSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate (CID 134980504) is dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(C)(C)[C@H]2C=CCC[C@H]21.
What is the InChIKey of dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The InChIKey is YZFYVRXEJOSGGE-WDEREUQCSA-N. The full InChI is InChI=1S/C15H22O4/c1-14(2)9-15(12(16)18-3,13(17)19-4)11-8-6-5-7-10(11)14/h5,7,10-11H,6,8-9H2,1-4H3/t10-,11+/m0/s1.
What are the key properties of dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate is sourced from PubChem (CID 134980504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).