[(3aR,4E,8E)-1-(2-acetyloxypropan-2-yl)-10-hydroxy-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate

C24H38O5 — CID 5387256

IUPAC[(3aR,4E,8E)-1-(2-acetyloxypropan-2-yl)-10-hydroxy-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate
SMILESCC(=O)OC1CC(C)(O)/C=C/CC(C)/C=C/[C@@]2(C)CCC(C(C)(C)OC(C)=O)C12
InChIInChI=1S/C24H38O5/c1-16-9-8-12-24(7,27)15-20(28-17(2)25)21-19(22(4,5)29-18(3)26)11-14-23(21,6)13-10-16/h8,10,12-13,16,19-21,27H,9,11,14-15H2,1-7H3/b12-8+,13-10+/t16?,19?,20?,21?,23-,24?/m0/s1
InChIKeyJRJQERYJSFEBBL-JPCAYNDJSA-N
MW406.56 g/mol
LogP4.59
Rot. Bonds3

About [(3aR,4E,8E)-1-(2-acetyloxypropan-2-yl)-10-hydroxy-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate

[(3aR,4E,8E)-1-(2-acetyloxypropan-2-yl)-10-hydroxy-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate (PubChem CID 5387256) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is [(3aR,4E,8E)-1-(2-acetyloxypropan-2-yl)-10-hydroxy-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate.

Molecular Properties

Compound Name[(3aR,4E,8E)-1-(2-acetyloxypropan-2-yl)-10-hydroxy-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate
PubChem CID5387256
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name[(3aR,4E,8E)-1-(2-acetyloxypropan-2-yl)-10-hydroxy-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate
SMILESCC(=O)OC1CC(C)(O)/C=C/CC(C)/C=C/[C@@]2(C)CCC(C(C)(C)OC(C)=O)C12
InChIInChI=1S/C24H38O5/c1-16-9-8-12-24(7,27)15-20(28-17(2)25)21-19(22(4,5)29-18(3)26)11-14-23(21,6)13-10-16/h8,10,12-13,16,19-21,27H,9,11,14-15H2,1-7H3/b12-8+,13-10+/t16?,19?,20?,21?,23-,24?/m0/s1
InChIKeyJRJQERYJSFEBBL-JPCAYNDJSA-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 [(3aR,4E,8E)-1-(2-acetyloxypropan-2-yl)-10-hydroxy-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4E,8E)-1-(2-acetyloxypropan-2-yl)-10-hydroxy-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate?
The IUPAC name of [(3aR,4E,8E)-1-(2-acetyloxypropan-2-yl)-10-hydroxy-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate (CID 5387256) is [(3aR,4E,8E)-1-(2-acetyloxypropan-2-yl)-10-hydroxy-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate.
What is the SMILES notation for [(3aR,4E,8E)-1-(2-acetyloxypropan-2-yl)-10-hydroxy-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate?
The canonical SMILES for [(3aR,4E,8E)-1-(2-acetyloxypropan-2-yl)-10-hydroxy-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate is CC(=O)OC1CC(C)(O)/C=C/CC(C)/C=C/[C@@]2(C)CCC(C(C)(C)OC(C)=O)C12.
What is the InChIKey of [(3aR,4E,8E)-1-(2-acetyloxypropan-2-yl)-10-hydroxy-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate?
The InChIKey is JRJQERYJSFEBBL-JPCAYNDJSA-N. The full InChI is InChI=1S/C24H38O5/c1-16-9-8-12-24(7,27)15-20(28-17(2)25)21-19(22(4,5)29-18(3)26)11-14-23(21,6)13-10-16/h8,10,12-13,16,19-21,27H,9,11,14-15H2,1-7H3/b12-8+,13-10+/t16?,19?,20?,21?,23-,24?/m0/s1.
What are the key properties of [(3aR,4E,8E)-1-(2-acetyloxypropan-2-yl)-10-hydroxy-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate?
[(3aR,4E,8E)-1-(2-acetyloxypropan-2-yl)-10-hydroxy-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[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 [(3aR,4E,8E)-1-(2-acetyloxypropan-2-yl)-10-hydroxy-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate is sourced from PubChem (CID 5387256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).