methyl (1R,3aS,4S,7aS)-1-formyl-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-4-carboxylate

C16H20O4 — CID 134948200

IUPACmethyl (1R,3aS,4S,7aS)-1-formyl-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-4-carboxylate
SMILESC=C1C[C@@](C)(C=O)[C@@]2(C)C=CC(=O)[C@@](C)(C(=O)OC)[C@@H]12
InChIInChI=1S/C16H20O4/c1-10-8-14(2,9-17)15(3)7-6-11(18)16(4,12(10)15)13(19)20-5/h6-7,9,12H,1,8H2,2-5H3/t12-,14-,15-,16+/m0/s1
InChIKeySOPVJCRCZFIZLB-QCEMKRCNSA-N
MW276.33 g/mol
LogP2.09
Rot. Bonds2

About methyl (1R,3aS,4S,7aS)-1-formyl-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-4-carboxylate

methyl (1R,3aS,4S,7aS)-1-formyl-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-4-carboxylate (PubChem CID 134948200) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl (1R,3aS,4S,7aS)-1-formyl-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aS,4S,7aS)-1-formyl-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-4-carboxylate
PubChem CID134948200
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl (1R,3aS,4S,7aS)-1-formyl-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-4-carboxylate
SMILESC=C1C[C@@](C)(C=O)[C@@]2(C)C=CC(=O)[C@@](C)(C(=O)OC)[C@@H]12
InChIInChI=1S/C16H20O4/c1-10-8-14(2,9-17)15(3)7-6-11(18)16(4,12(10)15)13(19)20-5/h6-7,9,12H,1,8H2,2-5H3/t12-,14-,15-,16+/m0/s1
InChIKeySOPVJCRCZFIZLB-QCEMKRCNSA-N
XLogP2.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate
CID 135039280
methyl 3-[(1R,5S,6S,8S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
CID 163061515
methyl 1-methyl-2-methylidene-5-oxocyclopentane-1-carboxylate
CID 15064856
methyl (1S,6R)-1-methyl-4-oxo-6-pent-4-enylcyclohex-2-ene-1-carboxylate
CID 11390720
trans-methyl (1R,2S)-1,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 11116480
methyl 3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopentane-1-carboxylate
CID 134966986
methyl 1-hydroxy-3-methylidenecyclobutane-1-carboxylate
CID 15579856
methyl (1R,2S,4S,5S,10S,11S,13R,15S)-4,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-8-ene-1-carboxylate
CID 170988890
methyl 4-hydroxy-3-methyl-2-oxospiro[4.5]decane-3-carboxylate
CID 135039306
dimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate
CID 11032791
dimethyl (1S,6S)-6-hydroxy-1,3-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate
CID 44515190
methyl (4R)-4-hydroxy-4,8-dimethylspiro[4.5]deca-6,9-diene-8-carboxylate
CID 10977441

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aS,4S,7aS)-1-formyl-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-4-carboxylate?
The IUPAC name of methyl (1R,3aS,4S,7aS)-1-formyl-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-4-carboxylate (CID 134948200) is methyl (1R,3aS,4S,7aS)-1-formyl-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-4-carboxylate.
What is the SMILES notation for methyl (1R,3aS,4S,7aS)-1-formyl-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-4-carboxylate?
The canonical SMILES for methyl (1R,3aS,4S,7aS)-1-formyl-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-4-carboxylate is C=C1C[C@@](C)(C=O)[C@@]2(C)C=CC(=O)[C@@](C)(C(=O)OC)[C@@H]12.
What is the InChIKey of methyl (1R,3aS,4S,7aS)-1-formyl-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-4-carboxylate?
The InChIKey is SOPVJCRCZFIZLB-QCEMKRCNSA-N. The full InChI is InChI=1S/C16H20O4/c1-10-8-14(2,9-17)15(3)7-6-11(18)16(4,12(10)15)13(19)20-5/h6-7,9,12H,1,8H2,2-5H3/t12-,14-,15-,16+/m0/s1.
What are the key properties of methyl (1R,3aS,4S,7aS)-1-formyl-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-4-carboxylate?
methyl (1R,3aS,4S,7aS)-1-formyl-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-4-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aS,4S,7aS)-1-formyl-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-4-carboxylate is sourced from PubChem (CID 134948200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).