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

C17H26O2 — CID 25242675

IUPAC[(2R,4aS,5R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2C=C1C
InChIInChI=1S/C17H26O2/c1-10(2)14-7-6-11(3)15-9-17(19-13(5)18)12(4)8-16(14)15/h6,8,10,14-17H,7,9H2,1-5H3/t14-,15+,16-,17-/m1/s1
InChIKeyFQGGURIZYRSKFD-YYIAUSFCSA-N
MW262.39 g/mol
LogP4.12
Rot. Bonds2

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

[(2R,4aS,5R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl] acetate (PubChem CID 25242675) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(2R,4aS,5R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4aS,5R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl] acetate
PubChem CID25242675
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(2R,4aS,5R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2C=C1C
InChIInChI=1S/C17H26O2/c1-10(2)14-7-6-11(3)15-9-17(19-13(5)18)12(4)8-16(14)15/h6,8,10,14-17H,7,9H2,1-5H3/t14-,15+,16-,17-/m1/s1
InChIKeyFQGGURIZYRSKFD-YYIAUSFCSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(2R,4aS,5R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl] acetate?
The IUPAC name of [(2R,4aS,5R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl] acetate (CID 25242675) is [(2R,4aS,5R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,4aS,5R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl] acetate?
The canonical SMILES for [(2R,4aS,5R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl] acetate is CC(=O)O[C@@H]1C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2C=C1C.
What is the InChIKey of [(2R,4aS,5R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl] acetate?
The InChIKey is FQGGURIZYRSKFD-YYIAUSFCSA-N. The full InChI is InChI=1S/C17H26O2/c1-10(2)14-7-6-11(3)15-9-17(19-13(5)18)12(4)8-16(14)15/h6,8,10,14-17H,7,9H2,1-5H3/t14-,15+,16-,17-/m1/s1.
What are the key properties of [(2R,4aS,5R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl] acetate?
[(2R,4aS,5R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl] acetate has a molecular weight of 262.39 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,5R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 25242675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).