[(1S,2R,4aR)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,7-hexahydronaphthalen-1-yl] acetate

C17H28O3 — CID 91301147

IUPAC[(1S,2R,4aR)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,7-hexahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1C2=C(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/h11,15,19H,6-10H2,1-5H3/t15-,16+,17+/m0/s1
InChIKeyXVTMHKMSVZYANA-GVDBMIGSSA-N
MW280.41 g/mol
LogP3.61
Rot. Bonds2

About [(1S,2R,4aR)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,7-hexahydronaphthalen-1-yl] acetate

[(1S,2R,4aR)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,7-hexahydronaphthalen-1-yl] acetate (PubChem CID 91301147) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(1S,2R,4aR)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,7-hexahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,4aR)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,7-hexahydronaphthalen-1-yl] acetate
PubChem CID91301147
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(1S,2R,4aR)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,7-hexahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@H]1C2=C(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/h11,15,19H,6-10H2,1-5H3/t15-,16+,17+/m0/s1
InChIKeyXVTMHKMSVZYANA-GVDBMIGSSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4aR)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,7-hexahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1S,2R,4aR)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,7-hexahydronaphthalen-1-yl] acetate (CID 91301147) is [(1S,2R,4aR)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,7-hexahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,2R,4aR)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,7-hexahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1S,2R,4aR)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,7-hexahydronaphthalen-1-yl] acetate is CC(=O)O[C@H]1C2=C(C)CCC[C@]2(C)CC[C@@]1(O)C(C)C.
What is the InChIKey of [(1S,2R,4aR)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,7-hexahydronaphthalen-1-yl] acetate?
The InChIKey is XVTMHKMSVZYANA-GVDBMIGSSA-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/h11,15,19H,6-10H2,1-5H3/t15-,16+,17+/m0/s1.
What are the key properties of [(1S,2R,4aR)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,7-hexahydronaphthalen-1-yl] acetate?
[(1S,2R,4aR)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,7-hexahydronaphthalen-1-yl] acetate has a molecular weight of 280.41 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4aR)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,7-hexahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 91301147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).