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

C22H36O4 — CID 163071622

IUPAC[(1R,3aR,4E,6S,8S,9E,12S,12aS)-8-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate
SMILESCC(=O)O[C@H]1C/C(C)=C/[C@@H](O)C[C@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@H]12
InChIInChI=1S/C22H36O4/c1-14-7-9-22(6)10-8-18(21(4,5)25)20(22)19(26-16(3)23)13-15(2)12-17(24)11-14/h7,9,12,14,17-20,24-25H,8,10-11,13H2,1-6H3/b9-7+,15-12+/t14-,17+,18-,19+,20-,22+/m1/s1
InChIKeyVUXOPRKKIFEKKX-ZNRLFCTCSA-N
MW364.53 g/mol
LogP4.01
Rot. Bonds2

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

[(1R,3aR,4E,6S,8S,9E,12S,12aS)-8-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate (PubChem CID 163071622) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is [(1R,3aR,4E,6S,8S,9E,12S,12aS)-8-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate.

Molecular Properties

Compound Name[(1R,3aR,4E,6S,8S,9E,12S,12aS)-8-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate
PubChem CID163071622
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name[(1R,3aR,4E,6S,8S,9E,12S,12aS)-8-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate
SMILESCC(=O)O[C@H]1C/C(C)=C/[C@@H](O)C[C@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@H]12
InChIInChI=1S/C22H36O4/c1-14-7-9-22(6)10-8-18(21(4,5)25)20(22)19(26-16(3)23)13-15(2)12-17(24)11-14/h7,9,12,14,17-20,24-25H,8,10-11,13H2,1-6H3/b9-7+,15-12+/t14-,17+,18-,19+,20-,22+/m1/s1
InChIKeyVUXOPRKKIFEKKX-ZNRLFCTCSA-N
XLogP4.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,3aR,4E,6S,8S,9E,12S,12aS)-8-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-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,6S,8S,9E,12S,12aS)-8-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate?
The IUPAC name of [(1R,3aR,4E,6S,8S,9E,12S,12aS)-8-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate (CID 163071622) is [(1R,3aR,4E,6S,8S,9E,12S,12aS)-8-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate.
What is the SMILES notation for [(1R,3aR,4E,6S,8S,9E,12S,12aS)-8-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate?
The canonical SMILES for [(1R,3aR,4E,6S,8S,9E,12S,12aS)-8-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate is CC(=O)O[C@H]1C/C(C)=C/[C@@H](O)C[C@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@H]12.
What is the InChIKey of [(1R,3aR,4E,6S,8S,9E,12S,12aS)-8-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate?
The InChIKey is VUXOPRKKIFEKKX-ZNRLFCTCSA-N. The full InChI is InChI=1S/C22H36O4/c1-14-7-9-22(6)10-8-18(21(4,5)25)20(22)19(26-16(3)23)13-15(2)12-17(24)11-14/h7,9,12,14,17-20,24-25H,8,10-11,13H2,1-6H3/b9-7+,15-12+/t14-,17+,18-,19+,20-,22+/m1/s1.
What are the key properties of [(1R,3aR,4E,6S,8S,9E,12S,12aS)-8-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate?
[(1R,3aR,4E,6S,8S,9E,12S,12aS)-8-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate has a molecular weight of 364.53 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4E,6S,8S,9E,12S,12aS)-8-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate is sourced from PubChem (CID 163071622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).