[(1S,3aS,4S,6R)-1-formyl-1,3,3,6-tetramethyl-7-(2-oxoethyl)-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate

C18H26O4 — CID 162405196

IUPAC[(1S,3aS,4S,6R)-1-formyl-1,3,3,6-tetramethyl-7-(2-oxoethyl)-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)C(CC=O)=C2[C@@H]1C(C)(C)C[C@]2(C)C=O
InChIInChI=1S/C18H26O4/c1-11-8-14(22-12(2)21)16-15(13(11)6-7-19)18(5,10-20)9-17(16,3)4/h7,10-11,14,16H,6,8-9H2,1-5H3/t11-,14+,16-,18-/m1/s1
InChIKeyVYLULCYZPWWLQA-FRYJOBKFSA-N
MW306.40 g/mol
LogP3.09
Rot. Bonds4

About [(1S,3aS,4S,6R)-1-formyl-1,3,3,6-tetramethyl-7-(2-oxoethyl)-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate

[(1S,3aS,4S,6R)-1-formyl-1,3,3,6-tetramethyl-7-(2-oxoethyl)-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate (PubChem CID 162405196) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is [(1S,3aS,4S,6R)-1-formyl-1,3,3,6-tetramethyl-7-(2-oxoethyl)-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate.

Molecular Properties

Compound Name[(1S,3aS,4S,6R)-1-formyl-1,3,3,6-tetramethyl-7-(2-oxoethyl)-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate
PubChem CID162405196
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name[(1S,3aS,4S,6R)-1-formyl-1,3,3,6-tetramethyl-7-(2-oxoethyl)-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C)C(CC=O)=C2[C@@H]1C(C)(C)C[C@]2(C)C=O
InChIInChI=1S/C18H26O4/c1-11-8-14(22-12(2)21)16-15(13(11)6-7-19)18(5,10-20)9-17(16,3)4/h7,10-11,14,16H,6,8-9H2,1-5H3/t11-,14+,16-,18-/m1/s1
InChIKeyVYLULCYZPWWLQA-FRYJOBKFSA-N
XLogP3.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,3aS,4S,6R)-1-formyl-1,3,3,6-tetramethyl-7-(2-oxoethyl)-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate with MolForge

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Related Compounds

Botryendial
CID 10803586
Botryenalol
CID 15786208
Methyl botryenaloate
CID 11011393
Methyl acetyl botryenaloate
CID 101688438
Acetylmerulidial
CID 163791
Acetyl botryenaloate
CID 15786209
[(1R,3aS,4S,6R)-7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl] acetate
CID 101683060
[(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
[(1R,3aS,4R,6R)-7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl] acetate
CID 162919034
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
(1a,2-diformyl-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]inden-6-yl) acetate
CID 457890

Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,4S,6R)-1-formyl-1,3,3,6-tetramethyl-7-(2-oxoethyl)-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate?
The IUPAC name of [(1S,3aS,4S,6R)-1-formyl-1,3,3,6-tetramethyl-7-(2-oxoethyl)-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate (CID 162405196) is [(1S,3aS,4S,6R)-1-formyl-1,3,3,6-tetramethyl-7-(2-oxoethyl)-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate.
What is the SMILES notation for [(1S,3aS,4S,6R)-1-formyl-1,3,3,6-tetramethyl-7-(2-oxoethyl)-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate?
The canonical SMILES for [(1S,3aS,4S,6R)-1-formyl-1,3,3,6-tetramethyl-7-(2-oxoethyl)-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate is CC(=O)O[C@H]1C[C@@H](C)C(CC=O)=C2[C@@H]1C(C)(C)C[C@]2(C)C=O.
What is the InChIKey of [(1S,3aS,4S,6R)-1-formyl-1,3,3,6-tetramethyl-7-(2-oxoethyl)-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate?
The InChIKey is VYLULCYZPWWLQA-FRYJOBKFSA-N. The full InChI is InChI=1S/C18H26O4/c1-11-8-14(22-12(2)21)16-15(13(11)6-7-19)18(5,10-20)9-17(16,3)4/h7,10-11,14,16H,6,8-9H2,1-5H3/t11-,14+,16-,18-/m1/s1.
What are the key properties of [(1S,3aS,4S,6R)-1-formyl-1,3,3,6-tetramethyl-7-(2-oxoethyl)-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate?
[(1S,3aS,4S,6R)-1-formyl-1,3,3,6-tetramethyl-7-(2-oxoethyl)-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate has a molecular weight of 306.40 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,4S,6R)-1-formyl-1,3,3,6-tetramethyl-7-(2-oxoethyl)-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate is sourced from PubChem (CID 162405196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).