[(1aR,5aS,6R,6aS)-1a,2-diformyl-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]inden-6-yl] acetate

C17H22O4 — CID 98487948

IUPAC[(1aR,5aS,6R,6aS)-1a,2-diformyl-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]inden-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2CC(C)(C)CC2=C(C=O)[C@@]2(C=O)C[C@]12C
InChIInChI=1S/C17H22O4/c1-10(20)21-14-12-6-15(2,3)5-11(12)13(7-18)17(9-19)8-16(14,17)4/h7,9,12,14H,5-6,8H2,1-4H3/t12-,14+,16+,17-/m0/s1
InChIKeyMJXHKPSYLUUZDJ-JFOHDYCDSA-N
MW290.36 g/mol
LogP2.46
Rot. Bonds3

About [(1aR,5aS,6R,6aS)-1a,2-diformyl-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]inden-6-yl] acetate

[(1aR,5aS,6R,6aS)-1a,2-diformyl-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]inden-6-yl] acetate (PubChem CID 98487948) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(1aR,5aS,6R,6aS)-1a,2-diformyl-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]inden-6-yl] acetate.

Molecular Properties

Compound Name[(1aR,5aS,6R,6aS)-1a,2-diformyl-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]inden-6-yl] acetate
PubChem CID98487948
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(1aR,5aS,6R,6aS)-1a,2-diformyl-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]inden-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2CC(C)(C)CC2=C(C=O)[C@@]2(C=O)C[C@]12C
InChIInChI=1S/C17H22O4/c1-10(20)21-14-12-6-15(2,3)5-11(12)13(7-18)17(9-19)8-16(14,17)4/h7,9,12,14H,5-6,8H2,1-4H3/t12-,14+,16+,17-/m0/s1
InChIKeyMJXHKPSYLUUZDJ-JFOHDYCDSA-N
XLogP2.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,6S,7S,9S,11S)-9-hydroxy-1,2,6-trimethyl-8-methylidene-11-tricyclo[5.3.1.02,6]undecanyl] acetate
CID 11055014
11-acetyl-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-ene-2-carbaldehyde
CID 163176309
(2-amino-4,4-dimethylcyclopentyl) acetate
CID 174313858
(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carbaldehyde
CID 11131516
(3-hydroxy-3,5,5-trimethylcyclohexyl) acetate
CID 143263923
[(3aR,4S,6R,8aS)-4-hydroxy-2,2-dimethyl-8-methylidene-1,3,3a,4,5,6,7,8a-octahydroazulen-6-yl] acetate
CID 10753330
[(2S,4aR)-1-formyl-4a-methyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] acetate
CID 11265201
[(1S,3R,4R,5S)-4,5-dihydroxy-3-methoxy-2,2-dimethylcyclopentyl] acetate
CID 11830916
[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate
CID 59076462
[(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 11246288
[(1S,2R,3S,4S,5S)-6-acetyl-3,4-diacetyloxy-5-methyl-8-oxa-6-azabicyclo[3.2.1]octan-2-yl] acetate
CID 15834877
(2,2,6,6-tetramethyl-1-prop-2-enoxypiperidin-4-yl) acetate
CID 101373916

Frequently Asked Questions

What is the IUPAC name of [(1aR,5aS,6R,6aS)-1a,2-diformyl-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]inden-6-yl] acetate?
The IUPAC name of [(1aR,5aS,6R,6aS)-1a,2-diformyl-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]inden-6-yl] acetate (CID 98487948) is [(1aR,5aS,6R,6aS)-1a,2-diformyl-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]inden-6-yl] acetate.
What is the SMILES notation for [(1aR,5aS,6R,6aS)-1a,2-diformyl-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]inden-6-yl] acetate?
The canonical SMILES for [(1aR,5aS,6R,6aS)-1a,2-diformyl-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]inden-6-yl] acetate is CC(=O)O[C@@H]1[C@H]2CC(C)(C)CC2=C(C=O)[C@@]2(C=O)C[C@]12C.
What is the InChIKey of [(1aR,5aS,6R,6aS)-1a,2-diformyl-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]inden-6-yl] acetate?
The InChIKey is MJXHKPSYLUUZDJ-JFOHDYCDSA-N. The full InChI is InChI=1S/C17H22O4/c1-10(20)21-14-12-6-15(2,3)5-11(12)13(7-18)17(9-19)8-16(14,17)4/h7,9,12,14H,5-6,8H2,1-4H3/t12-,14+,16+,17-/m0/s1.
What are the key properties of [(1aR,5aS,6R,6aS)-1a,2-diformyl-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]inden-6-yl] acetate?
[(1aR,5aS,6R,6aS)-1a,2-diformyl-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]inden-6-yl] acetate has a molecular weight of 290.36 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1aR,5aS,6R,6aS)-1a,2-diformyl-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]inden-6-yl] acetate is sourced from PubChem (CID 98487948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).