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

C22H34O3 — CID 171119633

IUPAC[(3aR,9E,12R)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-yl] acetate
SMILESC=C1CC/C=C(\C)C[C@@H](OC(C)=O)C2=C(C(C)(C)O)CC[C@@]2(C)CC1
InChIInChI=1S/C22H34O3/c1-15-8-7-9-16(2)14-19(25-17(3)23)20-18(21(4,5)24)11-13-22(20,6)12-10-15/h9,19,24H,1,7-8,10-14H2,2-6H3/b16-9+/t19-,22-/m1/s1
InChIKeyOPQAIZPWBRDGPD-UNHHPSKZSA-N
MW346.51 g/mol
LogP5.25
Rot. Bonds2

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

[(3aR,9E,12R)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-yl] acetate (PubChem CID 171119633) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(3aR,9E,12R)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-yl] acetate.

Molecular Properties

Compound Name[(3aR,9E,12R)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-yl] acetate
PubChem CID171119633
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(3aR,9E,12R)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-yl] acetate
SMILESC=C1CC/C=C(\C)C[C@@H](OC(C)=O)C2=C(C(C)(C)O)CC[C@@]2(C)CC1
InChIInChI=1S/C22H34O3/c1-15-8-7-9-16(2)14-19(25-17(3)23)20-18(21(4,5)24)11-13-22(20,6)12-10-15/h9,19,24H,1,7-8,10-14H2,2-6H3/b16-9+/t19-,22-/m1/s1
InChIKeyOPQAIZPWBRDGPD-UNHHPSKZSA-N
XLogP5.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,9E,12R)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-yl] acetate?
The IUPAC name of [(3aR,9E,12R)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-yl] acetate (CID 171119633) is [(3aR,9E,12R)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-yl] acetate.
What is the SMILES notation for [(3aR,9E,12R)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-yl] acetate?
The canonical SMILES for [(3aR,9E,12R)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-yl] acetate is C=C1CC/C=C(\C)C[C@@H](OC(C)=O)C2=C(C(C)(C)O)CC[C@@]2(C)CC1.
What is the InChIKey of [(3aR,9E,12R)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-yl] acetate?
The InChIKey is OPQAIZPWBRDGPD-UNHHPSKZSA-N. The full InChI is InChI=1S/C22H34O3/c1-15-8-7-9-16(2)14-19(25-17(3)23)20-18(21(4,5)24)11-13-22(20,6)12-10-15/h9,19,24H,1,7-8,10-14H2,2-6H3/b16-9+/t19-,22-/m1/s1.
What are the key properties of [(3aR,9E,12R)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-yl] acetate?
[(3aR,9E,12R)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-yl] acetate has a molecular weight of 346.51 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,9E,12R)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-yl] acetate is sourced from PubChem (CID 171119633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).