[(1S,3aS,4E,6R,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate

C22H36O3 — CID 162947422

IUPAC[(1S,3aS,4E,6R,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate
SMILESCC(=O)O[C@@H]1C/C(C)=C/CC[C@@H](C)/C=C/[C@]2(C)CC[C@H](C(C)(C)O)[C@@H]12
InChIInChI=1S/C22H36O3/c1-15-8-7-9-16(2)14-19(25-17(3)23)20-18(21(4,5)24)11-13-22(20,6)12-10-15/h9-10,12,15,18-20,24H,7-8,11,13-14H2,1-6H3/b12-10+,16-9+/t15-,18+,19-,20+,22-/m1/s1
InChIKeyQPIUBKNTZMBLLI-GGKAOBQUSA-N
MW348.53 g/mol
LogP5.04
Rot. Bonds2

About [(1S,3aS,4E,6R,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate

[(1S,3aS,4E,6R,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate (PubChem CID 162947422) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [(1S,3aS,4E,6R,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate.

Molecular Properties

Compound Name[(1S,3aS,4E,6R,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate
PubChem CID162947422
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[(1S,3aS,4E,6R,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate
SMILESCC(=O)O[C@@H]1C/C(C)=C/CC[C@@H](C)/C=C/[C@]2(C)CC[C@H](C(C)(C)O)[C@@H]12
InChIInChI=1S/C22H36O3/c1-15-8-7-9-16(2)14-19(25-17(3)23)20-18(21(4,5)24)11-13-22(20,6)12-10-15/h9-10,12,15,18-20,24H,7-8,11,13-14H2,1-6H3/b12-10+,16-9+/t15-,18+,19-,20+,22-/m1/s1
InChIKeyQPIUBKNTZMBLLI-GGKAOBQUSA-N
XLogP5.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,3aS,4E,6R,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,4E,6R,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate?
The IUPAC name of [(1S,3aS,4E,6R,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate (CID 162947422) is [(1S,3aS,4E,6R,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate.
What is the SMILES notation for [(1S,3aS,4E,6R,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate?
The canonical SMILES for [(1S,3aS,4E,6R,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate is CC(=O)O[C@@H]1C/C(C)=C/CC[C@@H](C)/C=C/[C@]2(C)CC[C@H](C(C)(C)O)[C@@H]12.
What is the InChIKey of [(1S,3aS,4E,6R,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate?
The InChIKey is QPIUBKNTZMBLLI-GGKAOBQUSA-N. The full InChI is InChI=1S/C22H36O3/c1-15-8-7-9-16(2)14-19(25-17(3)23)20-18(21(4,5)24)11-13-22(20,6)12-10-15/h9-10,12,15,18-20,24H,7-8,11,13-14H2,1-6H3/b12-10+,16-9+/t15-,18+,19-,20+,22-/m1/s1.
What are the key properties of [(1S,3aS,4E,6R,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate?
[(1S,3aS,4E,6R,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate has a molecular weight of 348.53 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,4E,6R,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate is sourced from PubChem (CID 162947422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).