dimethyl (1R,3aS,4S,7aS)-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-1,4-dicarboxylate

C17H22O5 — CID 135028460

IUPACdimethyl (1R,3aS,4S,7aS)-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-1,4-dicarboxylate
SMILESC=C1C[C@@](C)(C(=O)OC)[C@@]2(C)C=CC(=O)[C@@](C)(C(=O)OC)[C@@H]12
InChIInChI=1S/C17H22O5/c1-10-9-16(3,13(19)21-5)15(2)8-7-11(18)17(4,12(10)15)14(20)22-6/h7-8,12H,1,9H2,2-6H3/t12-,15-,16-,17+/m0/s1
InChIKeyJKBWNXSWKZQJEK-OSMBCOQSSA-N
MW306.36 g/mol
LogP2.07
Rot. Bonds2

About dimethyl (1R,3aS,4S,7aS)-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-1,4-dicarboxylate

dimethyl (1R,3aS,4S,7aS)-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-1,4-dicarboxylate (PubChem CID 135028460) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is dimethyl (1R,3aS,4S,7aS)-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,3aS,4S,7aS)-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-1,4-dicarboxylate
PubChem CID135028460
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namedimethyl (1R,3aS,4S,7aS)-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-1,4-dicarboxylate
SMILESC=C1C[C@@](C)(C(=O)OC)[C@@]2(C)C=CC(=O)[C@@](C)(C(=O)OC)[C@@H]12
InChIInChI=1S/C17H22O5/c1-10-9-16(3,13(19)21-5)15(2)8-7-11(18)17(4,12(10)15)14(20)22-6/h7-8,12H,1,9H2,2-6H3/t12-,15-,16-,17+/m0/s1
InChIKeyJKBWNXSWKZQJEK-OSMBCOQSSA-N
XLogP2.07
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 ≤ 52.07
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 (1R,3aS,4S,7aS)-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-1,4-dicarboxylate?
The IUPAC name of dimethyl (1R,3aS,4S,7aS)-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-1,4-dicarboxylate (CID 135028460) is dimethyl (1R,3aS,4S,7aS)-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl (1R,3aS,4S,7aS)-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-1,4-dicarboxylate?
The canonical SMILES for dimethyl (1R,3aS,4S,7aS)-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-1,4-dicarboxylate is C=C1C[C@@](C)(C(=O)OC)[C@@]2(C)C=CC(=O)[C@@](C)(C(=O)OC)[C@@H]12.
What is the InChIKey of dimethyl (1R,3aS,4S,7aS)-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-1,4-dicarboxylate?
The InChIKey is JKBWNXSWKZQJEK-OSMBCOQSSA-N. The full InChI is InChI=1S/C17H22O5/c1-10-9-16(3,13(19)21-5)15(2)8-7-11(18)17(4,12(10)15)14(20)22-6/h7-8,12H,1,9H2,2-6H3/t12-,15-,16-,17+/m0/s1.
What are the key properties of dimethyl (1R,3aS,4S,7aS)-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-1,4-dicarboxylate?
dimethyl (1R,3aS,4S,7aS)-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-1,4-dicarboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,3aS,4S,7aS)-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-1,4-dicarboxylate is sourced from PubChem (CID 135028460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).