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

C23H36O2 — CID 59365092

IUPAC[(1S,7S,8S,8aR)-8-[(E)-3,3-dimethylbut-1-enyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1CC(C)C=C2C=C[C@H](C)[C@H](/C=C/C(C)(C)C)[C@H]21
InChIInChI=1S/C23H36O2/c1-8-16(3)22(24)25-20-14-15(2)13-18-10-9-17(4)19(21(18)20)11-12-23(5,6)7/h9-13,15-17,19-21H,8,14H2,1-7H3/b12-11+/t15?,16-,17-,19-,20-,21-/m0/s1
InChIKeyWCLKKIDSWKCMAE-VADBOFRXSA-N
MW344.54 g/mol
LogP5.95
Rot. Bonds4

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

[(1S,7S,8S,8aR)-8-[(E)-3,3-dimethylbut-1-enyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 59365092) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is [(1S,7S,8S,8aR)-8-[(E)-3,3-dimethylbut-1-enyl]-3,7-dimethyl-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]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID59365092
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name[(1S,7S,8S,8aR)-8-[(E)-3,3-dimethylbut-1-enyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1CC(C)C=C2C=C[C@H](C)[C@H](/C=C/C(C)(C)C)[C@H]21
InChIInChI=1S/C23H36O2/c1-8-16(3)22(24)25-20-14-15(2)13-18-10-9-17(4)19(21(18)20)11-12-23(5,6)7/h9-13,15-17,19-21H,8,14H2,1-7H3/b12-11+/t15?,16-,17-,19-,20-,21-/m0/s1
InChIKeyWCLKKIDSWKCMAE-VADBOFRXSA-N
XLogP5.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,7S,8S,8aR)-8-[(E)-3,3-dimethylbut-1-enyl]-3,7-dimethyl-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]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 59365092) is [(1S,7S,8S,8aR)-8-[(E)-3,3-dimethylbut-1-enyl]-3,7-dimethyl-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]-3,7-dimethyl-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]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1CC(C)C=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]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is WCLKKIDSWKCMAE-VADBOFRXSA-N. The full InChI is InChI=1S/C23H36O2/c1-8-16(3)22(24)25-20-14-15(2)13-18-10-9-17(4)19(21(18)20)11-12-23(5,6)7/h9-13,15-17,19-21H,8,14H2,1-7H3/b12-11+/t15?,16-,17-,19-,20-,21-/m0/s1.
What are the key properties of [(1S,7S,8S,8aR)-8-[(E)-3,3-dimethylbut-1-enyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,7S,8S,8aR)-8-[(E)-3,3-dimethylbut-1-enyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 344.54 g/mol, XLogP of 5.95, 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]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 59365092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).