2-[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate

C18H30O2 — CID 71479629

IUPAC2-[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate
SMILESCC(=O)OCC[C@@]1(C)C2=C(CC[C@@H]1C)C(C)(C)CCC2
InChIInChI=1S/C18H30O2/c1-13-8-9-15-16(7-6-10-17(15,3)4)18(13,5)11-12-20-14(2)19/h13H,6-12H2,1-5H3/t13-,18+/m0/s1
InChIKeyGLQVMGWXKDASNU-SCLBCKFNSA-N
MW278.44 g/mol
LogP4.88
Rot. Bonds3

About 2-[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate

2-[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate (PubChem CID 71479629) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate
PubChem CID71479629
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name2-[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate
SMILESCC(=O)OCC[C@@]1(C)C2=C(CC[C@@H]1C)C(C)(C)CCC2
InChIInChI=1S/C18H30O2/c1-13-8-9-15-16(7-6-10-17(15,3)4)18(13,5)11-12-20-14(2)19/h13H,6-12H2,1-5H3/t13-,18+/m0/s1
InChIKeyGLQVMGWXKDASNU-SCLBCKFNSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.88
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 2-[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate?
The IUPAC name of 2-[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate (CID 71479629) is 2-[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate.
What is the SMILES notation for 2-[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate?
The canonical SMILES for 2-[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate is CC(=O)OCC[C@@]1(C)C2=C(CC[C@@H]1C)C(C)(C)CCC2.
What is the InChIKey of 2-[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate?
The InChIKey is GLQVMGWXKDASNU-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H30O2/c1-13-8-9-15-16(7-6-10-17(15,3)4)18(13,5)11-12-20-14(2)19/h13H,6-12H2,1-5H3/t13-,18+/m0/s1.
What are the key properties of 2-[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate?
2-[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate has a molecular weight of 278.44 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate is sourced from PubChem (CID 71479629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).