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

C19H30O2 — CID 59996496

IUPAC[(1S,3R,7R,8S)-3,7,8-trimethyl-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@H](C)C21
InChIInChI=1S/C19H30O2/c1-7-19(5,6)18(20)21-16-11-12(2)10-15-9-8-13(3)14(4)17(15)16/h8-10,12-14,16-17H,7,11H2,1-6H3/t12-,13+,14-,16-,17?/m0/s1
InChIKeyFYNHVUGMTIGTIV-ULZXXIEVSA-N
MW290.45 g/mol
LogP4.76
Rot. Bonds3

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

[(1S,3R,7R,8S)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 59996496) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is [(1S,3R,7R,8S)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,3R,7R,8S)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID59996496
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name[(1S,3R,7R,8S)-3,7,8-trimethyl-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@H](C)C21
InChIInChI=1S/C19H30O2/c1-7-19(5,6)18(20)21-16-11-12(2)10-15-9-8-13(3)14(4)17(15)16/h8-10,12-14,16-17H,7,11H2,1-6H3/t12-,13+,14-,16-,17?/m0/s1
InChIKeyFYNHVUGMTIGTIV-ULZXXIEVSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7R,8S)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,3R,7R,8S)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 59996496) is [(1S,3R,7R,8S)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,3R,7R,8S)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,3R,7R,8S)-3,7,8-trimethyl-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@H](C)C21.
What is the InChIKey of [(1S,3R,7R,8S)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is FYNHVUGMTIGTIV-ULZXXIEVSA-N. The full InChI is InChI=1S/C19H30O2/c1-7-19(5,6)18(20)21-16-11-12(2)10-15-9-8-13(3)14(4)17(15)16/h8-10,12-14,16-17H,7,11H2,1-6H3/t12-,13+,14-,16-,17?/m0/s1.
What are the key properties of [(1S,3R,7R,8S)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,3R,7R,8S)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 290.45 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7R,8S)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59996496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).