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

C24H36O5 — CID 10740006

IUPAC[(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-8-oxo-1,2,3,6,7,9,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(/C)CC(=O)C[C@@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@H]12
InChIInChI=1S/C24H36O5/c1-15-8-10-24(7)11-9-20(23(5,6)29-18(4)26)22(24)21(28-17(3)25)14-16(2)13-19(27)12-15/h8,10,14-15,20-22H,9,11-13H2,1-7H3/b10-8+,16-14-/t15-,20+,21-,22+,24-/m0/s1
InChIKeyBIVURAJWBKYIFM-JJAVDKEUSA-N
MW404.55 g/mol
LogP4.79
Rot. Bonds3

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

[(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-8-oxo-1,2,3,6,7,9,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate (PubChem CID 10740006) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is [(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-8-oxo-1,2,3,6,7,9,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate.

Molecular Properties

Compound Name[(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-8-oxo-1,2,3,6,7,9,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate
PubChem CID10740006
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name[(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-8-oxo-1,2,3,6,7,9,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(/C)CC(=O)C[C@@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@H]12
InChIInChI=1S/C24H36O5/c1-15-8-10-24(7)11-9-20(23(5,6)29-18(4)26)22(24)21(28-17(3)25)14-16(2)13-19(27)12-15/h8,10,14-15,20-22H,9,11-13H2,1-7H3/b10-8+,16-14-/t15-,20+,21-,22+,24-/m0/s1
InChIKeyBIVURAJWBKYIFM-JJAVDKEUSA-N
XLogP4.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.79
H-Bond Donors ≤ 50
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)-3a,6,10-trimethyl-8-oxo-1,2,3,6,7,9,12,12a-octahydrocyclopenta[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)-3a,6,10-trimethyl-8-oxo-1,2,3,6,7,9,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate?
The IUPAC name of [(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-8-oxo-1,2,3,6,7,9,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate (CID 10740006) is [(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-8-oxo-1,2,3,6,7,9,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate.
What is the SMILES notation for [(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-8-oxo-1,2,3,6,7,9,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate?
The canonical SMILES for [(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-8-oxo-1,2,3,6,7,9,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate is CC(=O)O[C@H]1/C=C(/C)CC(=O)C[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)-3a,6,10-trimethyl-8-oxo-1,2,3,6,7,9,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate?
The InChIKey is BIVURAJWBKYIFM-JJAVDKEUSA-N. The full InChI is InChI=1S/C24H36O5/c1-15-8-10-24(7)11-9-20(23(5,6)29-18(4)26)22(24)21(28-17(3)25)14-16(2)13-19(27)12-15/h8,10,14-15,20-22H,9,11-13H2,1-7H3/b10-8+,16-14-/t15-,20+,21-,22+,24-/m0/s1.
What are the key properties of [(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-8-oxo-1,2,3,6,7,9,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate?
[(1R,3aR,4E,6R,10Z,12S,12aS)-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-8-oxo-1,2,3,6,7,9,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate has a molecular weight of 404.55 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 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)-3a,6,10-trimethyl-8-oxo-1,2,3,6,7,9,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate is sourced from PubChem (CID 10740006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).