[(3aS,7aS)-6,6,7a-trimethyl-3-(2-methyl-5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate

C21H32O3 — CID 101387508

IUPAC[(3aS,7aS)-6,6,7a-trimethyl-3-(2-methyl-5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate
SMILESCC(=O)CCC(C)=C=C1C(OC(C)=O)C[C@]2(C)CC(C)(C)CC[C@H]12
InChIInChI=1S/C21H32O3/c1-14(7-8-15(2)22)11-17-18-9-10-20(4,5)13-21(18,6)12-19(17)24-16(3)23/h18-19H,7-10,12-13H2,1-6H3/t11?,18-,19?,21-/m1/s1
InChIKeyLZIXUZXNFVGNOG-KWNONLQXSA-N
MW332.48 g/mol
LogP5.00
Rot. Bonds4

About [(3aS,7aS)-6,6,7a-trimethyl-3-(2-methyl-5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate

[(3aS,7aS)-6,6,7a-trimethyl-3-(2-methyl-5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate (PubChem CID 101387508) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is [(3aS,7aS)-6,6,7a-trimethyl-3-(2-methyl-5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate.

Molecular Properties

Compound Name[(3aS,7aS)-6,6,7a-trimethyl-3-(2-methyl-5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate
PubChem CID101387508
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name[(3aS,7aS)-6,6,7a-trimethyl-3-(2-methyl-5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate
SMILESCC(=O)CCC(C)=C=C1C(OC(C)=O)C[C@]2(C)CC(C)(C)CC[C@H]12
InChIInChI=1S/C21H32O3/c1-14(7-8-15(2)22)11-17-18-9-10-20(4,5)13-21(18,6)12-19(17)24-16(3)23/h18-19H,7-10,12-13H2,1-6H3/t11?,18-,19?,21-/m1/s1
InChIKeyLZIXUZXNFVGNOG-KWNONLQXSA-N
XLogP5.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aS,7aS)-6,6,7a-trimethyl-3-(2-methyl-5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate with MolForge

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Related Compounds

[(3aS,7aS)-4-ethoxycarbothioylsulfanyl-6,6,7a-trimethyl-3-(5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate
CID 101387524
diethyl 2-[3-[(3aS,7aS)-2-acetyloxy-7-ethoxycarbothioylsulfanyl-3a,5,5-trimethyl-2,3,4,6,7,7a-hexahydroinden-1-ylidene]-2-methylprop-2-enyl]propanedioate
CID 101387507
(3-hydroxy-3,5,5-trimethylcyclohexyl) acetate
CID 143263923
[(1R,3S,3aS,4E,5S,7aS)-3-acetyloxy-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate
CID 162988620
[(1S,3R,4E)-3-acetyloxy-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate
CID 166571401
(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
CID 524259
[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665
[(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
4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65390677
hexane-2,5-dione
CID 8035
[(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate
CID 10658458
(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl) acetate
CID 174747498

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-6,6,7a-trimethyl-3-(2-methyl-5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate?
The IUPAC name of [(3aS,7aS)-6,6,7a-trimethyl-3-(2-methyl-5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate (CID 101387508) is [(3aS,7aS)-6,6,7a-trimethyl-3-(2-methyl-5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate.
What is the SMILES notation for [(3aS,7aS)-6,6,7a-trimethyl-3-(2-methyl-5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate?
The canonical SMILES for [(3aS,7aS)-6,6,7a-trimethyl-3-(2-methyl-5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate is CC(=O)CCC(C)=C=C1C(OC(C)=O)C[C@]2(C)CC(C)(C)CC[C@H]12.
What is the InChIKey of [(3aS,7aS)-6,6,7a-trimethyl-3-(2-methyl-5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate?
The InChIKey is LZIXUZXNFVGNOG-KWNONLQXSA-N. The full InChI is InChI=1S/C21H32O3/c1-14(7-8-15(2)22)11-17-18-9-10-20(4,5)13-21(18,6)12-19(17)24-16(3)23/h18-19H,7-10,12-13H2,1-6H3/t11?,18-,19?,21-/m1/s1.
What are the key properties of [(3aS,7aS)-6,6,7a-trimethyl-3-(2-methyl-5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate?
[(3aS,7aS)-6,6,7a-trimethyl-3-(2-methyl-5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate has a molecular weight of 332.48 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-6,6,7a-trimethyl-3-(2-methyl-5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate is sourced from PubChem (CID 101387508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).