methyl (1aR,3aS,6aS)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate

C16H20O4 — CID 16655

IUPACmethyl (1aR,3aS,6aS)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate
SMILESCOC(=O)C12C[C@@]1(C=O)C(C=O)=C[C@@H]1CC(C)(C)C[C@@H]12
InChIInChI=1S/C16H20O4/c1-14(2)5-10-4-11(7-17)15(9-18)8-16(15,12(10)6-14)13(19)20-3/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,15-,16?/m1/s1
InChIKeyWWEGKHYWESCXOK-CCZPAOOHSA-N
MW276.33 g/mol
LogP1.93
Rot. Bonds3

About methyl (1aR,3aS,6aS)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate

methyl (1aR,3aS,6aS)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate (PubChem CID 16655) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl (1aR,3aS,6aS)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate.

Molecular Properties

Compound Namemethyl (1aR,3aS,6aS)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate
PubChem CID16655
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl (1aR,3aS,6aS)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate
SMILESCOC(=O)C12C[C@@]1(C=O)C(C=O)=C[C@@H]1CC(C)(C)C[C@@H]12
InChIInChI=1S/C16H20O4/c1-14(2)5-10-4-11(7-17)15(9-18)8-16(15,12(10)6-14)13(19)20-3/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,15-,16?/m1/s1
InChIKeyWWEGKHYWESCXOK-CCZPAOOHSA-N
XLogP1.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl (1aR,3aS,6aS)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate with MolForge

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Related Compounds

NCGC00385632-01_C15H20O3_Cycloprop[e]indene-1a(1H)-carboxylic acid, 2-formyl-3a,4,5,6,6a,6b-hexahydro-5,5,6b-trimethyl-, (1aS,3aS,6aS,6bR)-
CID 56773912
Acetylmerulidial
CID 163791
[(1S,3aR,4R,7aR)-7,7a-diformyl-3a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5-tetrahydro-1H-inden-4-yl] acetate
CID 162846614
(2'S,4R,4aR,7aR)-2'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-oxospiro[3,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,1'-cyclopropane]-7-carbaldehyde
CID 162859694
Acetylisomerulidial
CID 147697
[(5aR,6S)-1a,2-diformyl-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]inden-6-yl] acetate
CID 356546
Cycloprop(e)indene-6b(1H)-carboxylic acid, 1a,2-diformyl-1a,3a,4,5,6,6a-hexahydro-3a-hydroxy-5,5-dimethyl-, methyl ester, (1aR-(1aalpha,3abeta,6abeta,6balpha))-
CID 179280
Xnl8PU8jna
CID 15625101
(1a,2-diformyl-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]inden-6-yl) acetate
CID 457890
(2'S,4R,7aR)-2'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-oxospiro[3,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,1'-cyclopropane]-7-carbaldehyde
CID 23425163
methyl (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylate
CID 162807175
ethyl (1R,1aS,1bR,2R,6aR)-1b,2-dimethyl-4,6-dioxo-1a,2,3,6a-tetrahydro-1H-cyclopropa[a]indene-1-carboxylate
CID 130297514

Frequently Asked Questions

What is the IUPAC name of methyl (1aR,3aS,6aS)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate?
The IUPAC name of methyl (1aR,3aS,6aS)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate (CID 16655) is methyl (1aR,3aS,6aS)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate.
What is the SMILES notation for methyl (1aR,3aS,6aS)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate?
The canonical SMILES for methyl (1aR,3aS,6aS)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate is COC(=O)C12C[C@@]1(C=O)C(C=O)=C[C@@H]1CC(C)(C)C[C@@H]12.
What is the InChIKey of methyl (1aR,3aS,6aS)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate?
The InChIKey is WWEGKHYWESCXOK-CCZPAOOHSA-N. The full InChI is InChI=1S/C16H20O4/c1-14(2)5-10-4-11(7-17)15(9-18)8-16(15,12(10)6-14)13(19)20-3/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,15-,16?/m1/s1.
What are the key properties of methyl (1aR,3aS,6aS)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate?
methyl (1aR,3aS,6aS)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1aR,3aS,6aS)-1a,2-diformyl-5,5-dimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-6b-carboxylate is sourced from PubChem (CID 16655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).