dimethyl (3aR,4R,5R,7aS)-4-formyl-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate

C15H20O5 — CID 102262710

IUPACdimethyl (3aR,4R,5R,7aS)-4-formyl-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2[C@H](C=O)[C@H](C)C=C[C@@H]2C1
InChIInChI=1S/C15H20O5/c1-9-4-5-10-6-15(13(17)19-2,14(18)20-3)7-11(10)12(9)8-16/h4-5,8-12H,6-7H2,1-3H3/t9-,10-,11-,12-/m1/s1
InChIKeyBDEDUDOMLSLCTG-DDHJBXDOSA-N
MW280.32 g/mol
LogP1.37
Rot. Bonds3

About dimethyl (3aR,4R,5R,7aS)-4-formyl-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate

dimethyl (3aR,4R,5R,7aS)-4-formyl-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate (PubChem CID 102262710) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is dimethyl (3aR,4R,5R,7aS)-4-formyl-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,4R,5R,7aS)-4-formyl-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
PubChem CID102262710
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namedimethyl (3aR,4R,5R,7aS)-4-formyl-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2[C@H](C=O)[C@H](C)C=C[C@@H]2C1
InChIInChI=1S/C15H20O5/c1-9-4-5-10-6-15(13(17)19-2,14(18)20-3)7-11(10)12(9)8-16/h4-5,8-12H,6-7H2,1-3H3/t9-,10-,11-,12-/m1/s1
InChIKeyBDEDUDOMLSLCTG-DDHJBXDOSA-N
XLogP1.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,4R,5R,7aS)-4-formyl-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aR,4R,5R,7aS)-4-formyl-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate (CID 102262710) is dimethyl (3aR,4R,5R,7aS)-4-formyl-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,4R,5R,7aS)-4-formyl-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aR,4R,5R,7aS)-4-formyl-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H]2[C@H](C=O)[C@H](C)C=C[C@@H]2C1.
What is the InChIKey of dimethyl (3aR,4R,5R,7aS)-4-formyl-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate?
The InChIKey is BDEDUDOMLSLCTG-DDHJBXDOSA-N. The full InChI is InChI=1S/C15H20O5/c1-9-4-5-10-6-15(13(17)19-2,14(18)20-3)7-11(10)12(9)8-16/h4-5,8-12H,6-7H2,1-3H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of dimethyl (3aR,4R,5R,7aS)-4-formyl-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate?
dimethyl (3aR,4R,5R,7aS)-4-formyl-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,4R,5R,7aS)-4-formyl-5-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate is sourced from PubChem (CID 102262710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).