[(1S,4aR,8S,8aR)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate

C18H28O3 — CID 15923267

IUPAC[(1S,4aR,8S,8aR)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate
SMILESCOC(C)(C)C1=CC[C@H](C)[C@H]2[C@@H](OC(C)=O)CC(C)=C[C@@H]12
InChIInChI=1S/C18H28O3/c1-11-9-14-15(18(4,5)20-6)8-7-12(2)17(14)16(10-11)21-13(3)19/h8-9,12,14,16-17H,7,10H2,1-6H3/t12-,14-,16-,17+/m0/s1
InChIKeyWAXILJQBZIRBRJ-ZFZWDLNGSA-N
MW292.42 g/mol
LogP3.89
Rot. Bonds3

About [(1S,4aR,8S,8aR)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate

[(1S,4aR,8S,8aR)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate (PubChem CID 15923267) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is [(1S,4aR,8S,8aR)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4aR,8S,8aR)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate
PubChem CID15923267
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name[(1S,4aR,8S,8aR)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate
SMILESCOC(C)(C)C1=CC[C@H](C)[C@H]2[C@@H](OC(C)=O)CC(C)=C[C@@H]12
InChIInChI=1S/C18H28O3/c1-11-9-14-15(18(4,5)20-6)8-7-12(2)17(14)16(10-11)21-13(3)19/h8-9,12,14,16-17H,7,10H2,1-6H3/t12-,14-,16-,17+/m0/s1
InChIKeyWAXILJQBZIRBRJ-ZFZWDLNGSA-N
XLogP3.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,4aR,8S,8aR)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1S,4aR,8S,8aR)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate (CID 15923267) is [(1S,4aR,8S,8aR)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,4aR,8S,8aR)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1S,4aR,8S,8aR)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate is COC(C)(C)C1=CC[C@H](C)[C@H]2[C@@H](OC(C)=O)CC(C)=C[C@@H]12.
What is the InChIKey of [(1S,4aR,8S,8aR)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate?
The InChIKey is WAXILJQBZIRBRJ-ZFZWDLNGSA-N. The full InChI is InChI=1S/C18H28O3/c1-11-9-14-15(18(4,5)20-6)8-7-12(2)17(14)16(10-11)21-13(3)19/h8-9,12,14,16-17H,7,10H2,1-6H3/t12-,14-,16-,17+/m0/s1.
What are the key properties of [(1S,4aR,8S,8aR)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate?
[(1S,4aR,8S,8aR)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate has a molecular weight of 292.42 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,8S,8aR)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 15923267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).