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

C24H38O5 — CID 163154161

IUPAC[(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(/C)C(O)CC[C@@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@H]12
InChIInChI=1S/C24H38O5/c1-15-8-9-20(27)16(2)14-21(28-17(3)25)22-19(23(5,6)29-18(4)26)11-13-24(22,7)12-10-15/h10,12,14-15,19-22,27H,8-9,11,13H2,1-7H3/b12-10+,16-14-/t15-,19-,20?,21+,22-,24+/m1/s1
InChIKeyOLSHLOATNKEAHT-ZSDNEHGXSA-N
MW406.56 g/mol
LogP4.59
Rot. Bonds3

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

[(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate (PubChem CID 163154161) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is [(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate.

Molecular Properties

Compound Name[(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate
PubChem CID163154161
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name[(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(/C)C(O)CC[C@@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@H]12
InChIInChI=1S/C24H38O5/c1-15-8-9-20(27)16(2)14-21(28-17(3)25)22-19(23(5,6)29-18(4)26)11-13-24(22,7)12-10-15/h10,12,14-15,19-22,27H,8-9,11,13H2,1-7H3/b12-10+,16-14-/t15-,19-,20?,21+,22-,24+/m1/s1
InChIKeyOLSHLOATNKEAHT-ZSDNEHGXSA-N
XLogP4.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate?
The IUPAC name of [(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate (CID 163154161) is [(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate.
What is the SMILES notation for [(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate?
The canonical SMILES for [(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate is CC(=O)O[C@H]1/C=C(/C)C(O)CC[C@@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@H]12.
What is the InChIKey of [(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate?
The InChIKey is OLSHLOATNKEAHT-ZSDNEHGXSA-N. The full InChI is InChI=1S/C24H38O5/c1-15-8-9-20(27)16(2)14-21(28-17(3)25)22-19(23(5,6)29-18(4)26)11-13-24(22,7)12-10-15/h10,12,14-15,19-22,27H,8-9,11,13H2,1-7H3/b12-10+,16-14-/t15-,19-,20?,21+,22-,24+/m1/s1.
What are the key properties of [(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate?
[(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate has a molecular weight of 406.56 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate is sourced from PubChem (CID 163154161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).