[(1S,7S,8S,8aR)-8-[(E)-3,3-dimethylbut-1-enyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

C22H34O2 — CID 59365098

IUPAC[(1S,7S,8S,8aR)-8-[(E)-3,3-dimethylbut-1-enyl]-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@H](/C=C/C(C)(C)C)[C@H]21
InChIInChI=1S/C22H34O2/c1-7-15(2)21(23)24-19-10-8-9-17-12-11-16(3)18(20(17)19)13-14-22(4,5)6/h9,11-16,18-20H,7-8,10H2,1-6H3/b14-13+/t15-,16-,18-,19-,20-/m0/s1
InChIKeyADQNHRVQJXTRHT-PXRHNPNCSA-N
MW330.51 g/mol
LogP5.71
Rot. Bonds4

About [(1S,7S,8S,8aR)-8-[(E)-3,3-dimethylbut-1-enyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

[(1S,7S,8S,8aR)-8-[(E)-3,3-dimethylbut-1-enyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 59365098) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is [(1S,7S,8S,8aR)-8-[(E)-3,3-dimethylbut-1-enyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,7S,8S,8aR)-8-[(E)-3,3-dimethylbut-1-enyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID59365098
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name[(1S,7S,8S,8aR)-8-[(E)-3,3-dimethylbut-1-enyl]-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@H](/C=C/C(C)(C)C)[C@H]21
InChIInChI=1S/C22H34O2/c1-7-15(2)21(23)24-19-10-8-9-17-12-11-16(3)18(20(17)19)13-14-22(4,5)6/h9,11-16,18-20H,7-8,10H2,1-6H3/b14-13+/t15-,16-,18-,19-,20-/m0/s1
InChIKeyADQNHRVQJXTRHT-PXRHNPNCSA-N
XLogP5.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.71
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 [(1S,7S,8S,8aR)-8-[(E)-3,3-dimethylbut-1-enyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,7S,8S,8aR)-8-[(E)-3,3-dimethylbut-1-enyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 59365098) is [(1S,7S,8S,8aR)-8-[(E)-3,3-dimethylbut-1-enyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,7S,8S,8aR)-8-[(E)-3,3-dimethylbut-1-enyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,7S,8S,8aR)-8-[(E)-3,3-dimethylbut-1-enyl]-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@H](/C=C/C(C)(C)C)[C@H]21.
What is the InChIKey of [(1S,7S,8S,8aR)-8-[(E)-3,3-dimethylbut-1-enyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is ADQNHRVQJXTRHT-PXRHNPNCSA-N. The full InChI is InChI=1S/C22H34O2/c1-7-15(2)21(23)24-19-10-8-9-17-12-11-16(3)18(20(17)19)13-14-22(4,5)6/h9,11-16,18-20H,7-8,10H2,1-6H3/b14-13+/t15-,16-,18-,19-,20-/m0/s1.
What are the key properties of [(1S,7S,8S,8aR)-8-[(E)-3,3-dimethylbut-1-enyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,7S,8S,8aR)-8-[(E)-3,3-dimethylbut-1-enyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 330.51 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S,8S,8aR)-8-[(E)-3,3-dimethylbut-1-enyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 59365098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).