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

C24H38O4 — CID 163128727

IUPAC[(1R,3aR,4E,6R,10E,12S,12aS)-1-(2-acetyloxypropan-2-yl)-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)CCC[C@@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@H]12
InChIInChI=1S/C24H38O4/c1-16-9-8-10-17(2)15-21(27-18(3)25)22-20(23(5,6)28-19(4)26)12-14-24(22,7)13-11-16/h11,13,15-16,20-22H,8-10,12,14H2,1-7H3/b13-11+,17-15+/t16-,20-,21+,22-,24+/m1/s1
InChIKeyFHPMUALLITYSMM-IDLCWYIRSA-N
MW390.56 g/mol
LogP5.61
Rot. Bonds3

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

[(1R,3aR,4E,6R,10E,12S,12aS)-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate (PubChem CID 163128727) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is [(1R,3aR,4E,6R,10E,12S,12aS)-1-(2-acetyloxypropan-2-yl)-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,10E,12S,12aS)-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate
PubChem CID163128727
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name[(1R,3aR,4E,6R,10E,12S,12aS)-1-(2-acetyloxypropan-2-yl)-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)CCC[C@@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@H]12
InChIInChI=1S/C24H38O4/c1-16-9-8-10-17(2)15-21(27-18(3)25)22-20(23(5,6)28-19(4)26)12-14-24(22,7)13-11-16/h11,13,15-16,20-22H,8-10,12,14H2,1-7H3/b13-11+,17-15+/t16-,20-,21+,22-,24+/m1/s1
InChIKeyFHPMUALLITYSMM-IDLCWYIRSA-N
XLogP5.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,3aR,4E,6R,10E,12S,12aS)-1-(2-acetyloxypropan-2-yl)-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,10E,12S,12aS)-1-(2-acetyloxypropan-2-yl)-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,10E,12S,12aS)-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate (CID 163128727) is [(1R,3aR,4E,6R,10E,12S,12aS)-1-(2-acetyloxypropan-2-yl)-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,10E,12S,12aS)-1-(2-acetyloxypropan-2-yl)-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,10E,12S,12aS)-1-(2-acetyloxypropan-2-yl)-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)CCC[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,10E,12S,12aS)-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate?
The InChIKey is FHPMUALLITYSMM-IDLCWYIRSA-N. The full InChI is InChI=1S/C24H38O4/c1-16-9-8-10-17(2)15-21(27-18(3)25)22-20(23(5,6)28-19(4)26)12-14-24(22,7)13-11-16/h11,13,15-16,20-22H,8-10,12,14H2,1-7H3/b13-11+,17-15+/t16-,20-,21+,22-,24+/m1/s1.
What are the key properties of [(1R,3aR,4E,6R,10E,12S,12aS)-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate?
[(1R,3aR,4E,6R,10E,12S,12aS)-1-(2-acetyloxypropan-2-yl)-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 390.56 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4E,6R,10E,12S,12aS)-1-(2-acetyloxypropan-2-yl)-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 163128727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).