[(2R,4aS,5R,8R,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylpropanoate

C19H32O3 — CID 162944460

IUPAC[(2R,4aS,5R,8R,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylpropanoate
SMILESCC1=C[C@@H]2[C@@H](C[C@H]1OC(=O)C(C)C)[C@H](C)CC[C@H]2C(C)(C)O
InChIInChI=1S/C19H32O3/c1-11(2)18(20)22-17-10-14-12(3)7-8-16(19(5,6)21)15(14)9-13(17)4/h9,11-12,14-17,21H,7-8,10H2,1-6H3/t12-,14+,15-,16-,17-/m1/s1
InChIKeyUEBCCJACAUQNIN-GWZLXJJCSA-N
MW308.46 g/mol
LogP3.95
Rot. Bonds3

About [(2R,4aS,5R,8R,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylpropanoate

[(2R,4aS,5R,8R,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylpropanoate (PubChem CID 162944460) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is [(2R,4aS,5R,8R,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,4aS,5R,8R,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylpropanoate
PubChem CID162944460
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name[(2R,4aS,5R,8R,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylpropanoate
SMILESCC1=C[C@@H]2[C@@H](C[C@H]1OC(=O)C(C)C)[C@H](C)CC[C@H]2C(C)(C)O
InChIInChI=1S/C19H32O3/c1-11(2)18(20)22-17-10-14-12(3)7-8-16(19(5,6)21)15(14)9-13(17)4/h9,11-12,14-17,21H,7-8,10H2,1-6H3/t12-,14+,15-,16-,17-/m1/s1
InChIKeyUEBCCJACAUQNIN-GWZLXJJCSA-N
XLogP3.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R,4aS,5R,8R,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylpropanoate 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 [(2R,4aS,5R,8R,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylpropanoate?
The IUPAC name of [(2R,4aS,5R,8R,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylpropanoate (CID 162944460) is [(2R,4aS,5R,8R,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,4aS,5R,8R,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,4aS,5R,8R,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylpropanoate is CC1=C[C@@H]2[C@@H](C[C@H]1OC(=O)C(C)C)[C@H](C)CC[C@H]2C(C)(C)O.
What is the InChIKey of [(2R,4aS,5R,8R,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylpropanoate?
The InChIKey is UEBCCJACAUQNIN-GWZLXJJCSA-N. The full InChI is InChI=1S/C19H32O3/c1-11(2)18(20)22-17-10-14-12(3)7-8-16(19(5,6)21)15(14)9-13(17)4/h9,11-12,14-17,21H,7-8,10H2,1-6H3/t12-,14+,15-,16-,17-/m1/s1.
What are the key properties of [(2R,4aS,5R,8R,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylpropanoate?
[(2R,4aS,5R,8R,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylpropanoate has a molecular weight of 308.46 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,5R,8R,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylpropanoate is sourced from PubChem (CID 162944460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).