[(1R,2R,4aR,8aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,8a-hexahydronaphthalen-1-yl] acetate

C17H28O3 — CID 162996473

IUPAC[(1R,2R,4aR,8aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,8a-hexahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2C(C)=CCC[C@]2(C)CC[C@@]1(O)C(C)C
InChIInChI=1S/C17H28O3/c1-11(2)17(19)10-9-16(5)8-6-7-12(3)14(16)15(17)20-13(4)18/h7,11,14-15,19H,6,8-10H2,1-5H3/t14-,15+,16+,17+/m0/s1
InChIKeyHXQJVMJSHJANLJ-YLFCFFPRSA-N
MW280.41 g/mol
LogP3.46
Rot. Bonds2

About [(1R,2R,4aR,8aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,8a-hexahydronaphthalen-1-yl] acetate

[(1R,2R,4aR,8aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,8a-hexahydronaphthalen-1-yl] acetate (PubChem CID 162996473) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(1R,2R,4aR,8aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,8a-hexahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4aR,8aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,8a-hexahydronaphthalen-1-yl] acetate
PubChem CID162996473
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(1R,2R,4aR,8aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,8a-hexahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2C(C)=CCC[C@]2(C)CC[C@@]1(O)C(C)C
InChIInChI=1S/C17H28O3/c1-11(2)17(19)10-9-16(5)8-6-7-12(3)14(16)15(17)20-13(4)18/h7,11,14-15,19H,6,8-10H2,1-5H3/t14-,15+,16+,17+/m0/s1
InChIKeyHXQJVMJSHJANLJ-YLFCFFPRSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol
CID 101006297
(3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 2-aminobenzoate
CID 162888285
[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 2-aminobenzoate
CID 25154876
3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol
CID 74052674
[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (2R)-2-methylbutanoate
CID 162915261
[(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 2-methylpropanoate
CID 162843176
[(1aS,2R,2aS,5R,5aS,6S,7aR)-2-acetyloxy-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] (E)-2-methylbut-2-enoate
CID 11914940
(5R,8R,9R)-9-acetyloxy-5-hydroxy-5-methyl-8-propan-2-ylcyclodeca-1,6-diene-1-carboxylic acid
CID 162900243
2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride
CID 14042479
2,6,6-trimethylcyclohex-2-ene-1-carbothioate
CID 19867145
[(3R,3aR,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
CID 7020449
[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 3-(4-acetyloxyphenyl)prop-2-enoate
CID 162848348

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aR,8aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,8a-hexahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1R,2R,4aR,8aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,8a-hexahydronaphthalen-1-yl] acetate (CID 162996473) is [(1R,2R,4aR,8aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,8a-hexahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1R,2R,4aR,8aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,8a-hexahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1R,2R,4aR,8aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,8a-hexahydronaphthalen-1-yl] acetate is CC(=O)O[C@@H]1[C@@H]2C(C)=CCC[C@]2(C)CC[C@@]1(O)C(C)C.
What is the InChIKey of [(1R,2R,4aR,8aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,8a-hexahydronaphthalen-1-yl] acetate?
The InChIKey is HXQJVMJSHJANLJ-YLFCFFPRSA-N. The full InChI is InChI=1S/C17H28O3/c1-11(2)17(19)10-9-16(5)8-6-7-12(3)14(16)15(17)20-13(4)18/h7,11,14-15,19H,6,8-10H2,1-5H3/t14-,15+,16+,17+/m0/s1.
What are the key properties of [(1R,2R,4aR,8aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,8a-hexahydronaphthalen-1-yl] acetate?
[(1R,2R,4aR,8aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,8a-hexahydronaphthalen-1-yl] acetate has a molecular weight of 280.41 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aR,8aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,8a-hexahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 162996473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).