[(1S,3R,7R)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

C18H28O2 — CID 70955976

IUPAC[(1S,3R,7R)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@@H](C)C(C)C21
InChIInChI=1S/C18H28O2/c1-6-12(3)18(19)20-16-10-11(2)9-15-8-7-13(4)14(5)17(15)16/h7-9,11-14,16-17H,6,10H2,1-5H3/t11-,12-,13+,14?,16-,17?/m0/s1
InChIKeyBACMWVXPAICBIM-OVBKINLHSA-N
MW276.42 g/mol
LogP4.37
Rot. Bonds3

About [(1S,3R,7R)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

[(1S,3R,7R)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 70955976) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is [(1S,3R,7R)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3R,7R)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID70955976
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name[(1S,3R,7R)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@@H](C)C(C)C21
InChIInChI=1S/C18H28O2/c1-6-12(3)18(19)20-16-10-11(2)9-15-8-7-13(4)14(5)17(15)16/h7-9,11-14,16-17H,6,10H2,1-5H3/t11-,12-,13+,14?,16-,17?/m0/s1
InChIKeyBACMWVXPAICBIM-OVBKINLHSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-(3-methylbutyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 155247170
[(1S,7S,8S,8aR)-8-(3,3-dimethylbutyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 59365096
(3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;ethane
CID 173200428
(3,6-dihydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;(3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;methane
CID 161151906
[(1S,3R,7R,8S)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 59996496
[(1S,3S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 10740129
[(1S,3R,7R,8S)-3,7-dimethyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;[(1S,3R,7R,8S)-3-hydroxy-7-methyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 159177993
[3,7-dimethyl-8-(3,5,7-trihydroxyheptyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 20678451
[(1S,3R,7S,8S,8aR)-8-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 15460341
[(1S,3R)-8-[2-[(1R)-3-hydroxy-5-oxocyclohexyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 70858902
(5R)-7-[(2S,6S,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dimethylheptanoic acid
CID 58633667
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 89079886

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7R)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,3R,7R)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 70955976) is [(1S,3R,7R)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,3R,7R)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,3R,7R)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@@H](C)C(C)C21.
What is the InChIKey of [(1S,3R,7R)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is BACMWVXPAICBIM-OVBKINLHSA-N. The full InChI is InChI=1S/C18H28O2/c1-6-12(3)18(19)20-16-10-11(2)9-15-8-7-13(4)14(5)17(15)16/h7-9,11-14,16-17H,6,10H2,1-5H3/t11-,12-,13+,14?,16-,17?/m0/s1.
What are the key properties of [(1S,3R,7R)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,3R,7R)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 276.42 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7R)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 70955976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).