[(1S,3R,7S,8aR)-8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C22H36O2 — CID 58461615

IUPAC[(1S,3R,7S,8aR)-8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)C(C(C)(C)C)[C@H]21
InChIInChI=1S/C22H36O2/c1-9-22(7,8)20(23)24-17-13-14(2)12-16-11-10-15(3)19(18(16)17)21(4,5)6/h10-12,14-15,17-19H,9,13H2,1-8H3/t14-,15-,17-,18+,19?/m0/s1
InChIKeyFVEFIGIIYNWFFZ-LQJGXABVSA-N
MW332.53 g/mol
LogP5.78
Rot. Bonds3

About [(1S,3R,7S,8aR)-8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,3R,7S,8aR)-8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 58461615) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is [(1S,3R,7S,8aR)-8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,3R,7S,8aR)-8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID58461615
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name[(1S,3R,7S,8aR)-8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)C(C(C)(C)C)[C@H]21
InChIInChI=1S/C22H36O2/c1-9-22(7,8)20(23)24-17-13-14(2)12-16-11-10-15(3)19(18(16)17)21(4,5)6/h10-12,14-15,17-19H,9,13H2,1-8H3/t14-,15-,17-,18+,19?/m0/s1
InChIKeyFVEFIGIIYNWFFZ-LQJGXABVSA-N
XLogP5.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8aR)-8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,3R,7S,8aR)-8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 58461615) is [(1S,3R,7S,8aR)-8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,3R,7S,8aR)-8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,3R,7S,8aR)-8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)C(C(C)(C)C)[C@H]21.
What is the InChIKey of [(1S,3R,7S,8aR)-8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is FVEFIGIIYNWFFZ-LQJGXABVSA-N. The full InChI is InChI=1S/C22H36O2/c1-9-22(7,8)20(23)24-17-13-14(2)12-16-11-10-15(3)19(18(16)17)21(4,5)6/h10-12,14-15,17-19H,9,13H2,1-8H3/t14-,15-,17-,18+,19?/m0/s1.
What are the key properties of [(1S,3R,7S,8aR)-8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,3R,7S,8aR)-8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 332.53 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8aR)-8-tert-butyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58461615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).