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

C22H36O3 — CID 163073077

IUPAC[(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6,12a-dimethyl-10-methylidene-1-propan-2-yl-2,3,3a,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate
SMILESC=C1CC[C@@]2(C)[C@@H](C(C)C)CC[C@@H]2/C=C/[C@](C)(O)CC[C@H]1OC(C)=O
InChIInChI=1S/C22H36O3/c1-15(2)19-8-7-18-10-12-21(5,24)13-11-20(25-17(4)23)16(3)9-14-22(18,19)6/h10,12,15,18-20,24H,3,7-9,11,13-14H2,1-2,4-6H3/b12-10+/t18-,19-,20-,21+,22-/m1/s1
InChIKeyMSHQCXZTTKTIFR-TUBMHLPBSA-N
MW348.53 g/mol
LogP5.04
Rot. Bonds2

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

[(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6,12a-dimethyl-10-methylidene-1-propan-2-yl-2,3,3a,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate (PubChem CID 163073077) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6,12a-dimethyl-10-methylidene-1-propan-2-yl-2,3,3a,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate.

Molecular Properties

Compound Name[(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6,12a-dimethyl-10-methylidene-1-propan-2-yl-2,3,3a,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate
PubChem CID163073077
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6,12a-dimethyl-10-methylidene-1-propan-2-yl-2,3,3a,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate
SMILESC=C1CC[C@@]2(C)[C@@H](C(C)C)CC[C@@H]2/C=C/[C@](C)(O)CC[C@H]1OC(C)=O
InChIInChI=1S/C22H36O3/c1-15(2)19-8-7-18-10-12-21(5,24)13-11-20(25-17(4)23)16(3)9-14-22(18,19)6/h10,12,15,18-20,24H,3,7-9,11,13-14H2,1-2,4-6H3/b12-10+/t18-,19-,20-,21+,22-/m1/s1
InChIKeyMSHQCXZTTKTIFR-TUBMHLPBSA-N
XLogP5.04
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 ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6,12a-dimethyl-10-methylidene-1-propan-2-yl-2,3,3a,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6,12a-dimethyl-10-methylidene-1-propan-2-yl-2,3,3a,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate?
The IUPAC name of [(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6,12a-dimethyl-10-methylidene-1-propan-2-yl-2,3,3a,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate (CID 163073077) is [(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6,12a-dimethyl-10-methylidene-1-propan-2-yl-2,3,3a,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate.
What is the SMILES notation for [(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6,12a-dimethyl-10-methylidene-1-propan-2-yl-2,3,3a,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate?
The canonical SMILES for [(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6,12a-dimethyl-10-methylidene-1-propan-2-yl-2,3,3a,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate is C=C1CC[C@@]2(C)[C@@H](C(C)C)CC[C@@H]2/C=C/[C@](C)(O)CC[C@H]1OC(C)=O.
What is the InChIKey of [(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6,12a-dimethyl-10-methylidene-1-propan-2-yl-2,3,3a,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate?
The InChIKey is MSHQCXZTTKTIFR-TUBMHLPBSA-N. The full InChI is InChI=1S/C22H36O3/c1-15(2)19-8-7-18-10-12-21(5,24)13-11-20(25-17(4)23)16(3)9-14-22(18,19)6/h10,12,15,18-20,24H,3,7-9,11,13-14H2,1-2,4-6H3/b12-10+/t18-,19-,20-,21+,22-/m1/s1.
What are the key properties of [(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6,12a-dimethyl-10-methylidene-1-propan-2-yl-2,3,3a,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate?
[(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6,12a-dimethyl-10-methylidene-1-propan-2-yl-2,3,3a,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate has a molecular weight of 348.53 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6,12a-dimethyl-10-methylidene-1-propan-2-yl-2,3,3a,7,8,9,11,12-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate is sourced from PubChem (CID 163073077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).