[(1S,7S,8aR)-8-tert-butyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

C20H32O2 — CID 58461652

IUPAC[(1S,7S,8aR)-8-tert-butyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)C(C(C)(C)C)[C@H]21
InChIInChI=1S/C20H32O2/c1-7-13(2)19(21)22-16-10-8-9-15-12-11-14(3)18(17(15)16)20(4,5)6/h9,11-14,16-18H,7-8,10H2,1-6H3/t13-,14-,16-,17+,18?/m0/s1
InChIKeyWEJOFQFLKSUSNR-KSTANIPCSA-N
MW304.47 g/mol
LogP5.15
Rot. Bonds3

About [(1S,7S,8aR)-8-tert-butyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

[(1S,7S,8aR)-8-tert-butyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 58461652) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is [(1S,7S,8aR)-8-tert-butyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,7S,8aR)-8-tert-butyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID58461652
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name[(1S,7S,8aR)-8-tert-butyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)C(C(C)(C)C)[C@H]21
InChIInChI=1S/C20H32O2/c1-7-13(2)19(21)22-16-10-8-9-15-12-11-14(3)18(17(15)16)20(4,5)6/h9,11-14,16-18H,7-8,10H2,1-6H3/t13-,14-,16-,17+,18?/m0/s1
InChIKeyWEJOFQFLKSUSNR-KSTANIPCSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,7S,8aR)-8-tert-butyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,7S,8aR)-8-tert-butyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 58461652) is [(1S,7S,8aR)-8-tert-butyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,7S,8aR)-8-tert-butyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,7S,8aR)-8-tert-butyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)C(C(C)(C)C)[C@H]21.
What is the InChIKey of [(1S,7S,8aR)-8-tert-butyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is WEJOFQFLKSUSNR-KSTANIPCSA-N. The full InChI is InChI=1S/C20H32O2/c1-7-13(2)19(21)22-16-10-8-9-15-12-11-14(3)18(17(15)16)20(4,5)6/h9,11-14,16-18H,7-8,10H2,1-6H3/t13-,14-,16-,17+,18?/m0/s1.
What are the key properties of [(1S,7S,8aR)-8-tert-butyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,7S,8aR)-8-tert-butyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 304.47 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S,8aR)-8-tert-butyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 58461652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).