[(1R,3aR,5E,8R,9E,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate

C22H36O3 — CID 11210243

IUPAC[(1R,3aR,5E,8R,9E,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(\C)CC[C@@H]2[C@@](C)(C/C=C(\C)C1)CC[C@@]2(O)C(C)C
InChIInChI=1S/C22H36O3/c1-15(2)22(24)12-11-21(6)10-9-17(4)14-19(25-18(5)23)13-16(3)7-8-20(21)22/h9,13,15,19-20,24H,7-8,10-12,14H2,1-6H3/b16-13+,17-9+/t19-,20+,21-,22+/m0/s1
InChIKeyWHLNVYDYKOZJJL-AQKQIFFTSA-N
MW348.53 g/mol
LogP5.19
Rot. Bonds2

About [(1R,3aR,5E,8R,9E,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate

[(1R,3aR,5E,8R,9E,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate (PubChem CID 11210243) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [(1R,3aR,5E,8R,9E,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate.

Molecular Properties

Compound Name[(1R,3aR,5E,8R,9E,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate
PubChem CID11210243
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[(1R,3aR,5E,8R,9E,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(\C)CC[C@@H]2[C@@](C)(C/C=C(\C)C1)CC[C@@]2(O)C(C)C
InChIInChI=1S/C22H36O3/c1-15(2)22(24)12-11-21(6)10-9-17(4)14-19(25-18(5)23)13-16(3)7-8-20(21)22/h9,13,15,19-20,24H,7-8,10-12,14H2,1-6H3/b16-13+,17-9+/t19-,20+,21-,22+/m0/s1
InChIKeyWHLNVYDYKOZJJL-AQKQIFFTSA-N
XLogP5.19
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 ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,3aR,5E,8R,9E,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,5E,8R,9E,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate?
The IUPAC name of [(1R,3aR,5E,8R,9E,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate (CID 11210243) is [(1R,3aR,5E,8R,9E,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate.
What is the SMILES notation for [(1R,3aR,5E,8R,9E,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate?
The canonical SMILES for [(1R,3aR,5E,8R,9E,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate is CC(=O)O[C@H]1/C=C(\C)CC[C@@H]2[C@@](C)(C/C=C(\C)C1)CC[C@@]2(O)C(C)C.
What is the InChIKey of [(1R,3aR,5E,8R,9E,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate?
The InChIKey is WHLNVYDYKOZJJL-AQKQIFFTSA-N. The full InChI is InChI=1S/C22H36O3/c1-15(2)22(24)12-11-21(6)10-9-17(4)14-19(25-18(5)23)13-16(3)7-8-20(21)22/h9,13,15,19-20,24H,7-8,10-12,14H2,1-6H3/b16-13+,17-9+/t19-,20+,21-,22+/m0/s1.
What are the key properties of [(1R,3aR,5E,8R,9E,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate?
[(1R,3aR,5E,8R,9E,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate has a molecular weight of 348.53 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,5E,8R,9E,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-8-yl] acetate is sourced from PubChem (CID 11210243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).