[(2S,4aR)-1-formyl-4a-methyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] acetate

C15H22O3 — CID 11265201

IUPAC[(2S,4aR)-1-formyl-4a-methyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)CCCCCC2=C1C=O
InChIInChI=1S/C15H22O3/c1-11(17)18-14-7-9-15(2)8-5-3-4-6-13(15)12(14)10-16/h10,14H,3-9H2,1-2H3/t14-,15+/m0/s1
InChIKeyPVJHMLXODSHBBE-LSDHHAIUSA-N
MW250.34 g/mol
LogP3.18
Rot. Bonds2

About [(2S,4aR)-1-formyl-4a-methyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] acetate

[(2S,4aR)-1-formyl-4a-methyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] acetate (PubChem CID 11265201) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is [(2S,4aR)-1-formyl-4a-methyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4aR)-1-formyl-4a-methyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] acetate
PubChem CID11265201
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name[(2S,4aR)-1-formyl-4a-methyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)CCCCCC2=C1C=O
InChIInChI=1S/C15H22O3/c1-11(17)18-14-7-9-15(2)8-5-3-4-6-13(15)12(14)10-16/h10,14H,3-9H2,1-2H3/t14-,15+/m0/s1
InChIKeyPVJHMLXODSHBBE-LSDHHAIUSA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4aR)-1,4a-dimethyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102158556
[(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate
CID 10658458
[3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate
CID 177250693
[(1R)-2,3-dimethylcyclopent-2-en-1-yl] acetate
CID 162420340
[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
CID 98504176
methyl 2-(8-formyl-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoate
CID 162816855
[(1S)-2-formyl-4-oxocyclopent-2-en-1-yl] acetate
CID 22812774
[3,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]-2-oxocyclohexyl] acetate
CID 12729767
[3,4,4-trimethyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-oxocyclohexyl] acetate
CID 5363751
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124915159
7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-12-yl acetate
CID 171402327
cycloheptadecyl acetate
CID 57215828

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR)-1-formyl-4a-methyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] acetate?
The IUPAC name of [(2S,4aR)-1-formyl-4a-methyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] acetate (CID 11265201) is [(2S,4aR)-1-formyl-4a-methyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] acetate.
What is the SMILES notation for [(2S,4aR)-1-formyl-4a-methyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] acetate?
The canonical SMILES for [(2S,4aR)-1-formyl-4a-methyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)CCCCCC2=C1C=O.
What is the InChIKey of [(2S,4aR)-1-formyl-4a-methyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] acetate?
The InChIKey is PVJHMLXODSHBBE-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H22O3/c1-11(17)18-14-7-9-15(2)8-5-3-4-6-13(15)12(14)10-16/h10,14H,3-9H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of [(2S,4aR)-1-formyl-4a-methyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] acetate?
[(2S,4aR)-1-formyl-4a-methyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] acetate has a molecular weight of 250.34 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR)-1-formyl-4a-methyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] acetate is sourced from PubChem (CID 11265201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).