ethyl (1S,2S,8aS)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate

C16H24O3 — CID 11207788

IUPACethyl (1S,2S,8aS)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)[C@@H](C)CC(=O)C2=C(C)CCC[C@@H]21
InChIInChI=1S/C16H24O3/c1-5-19-15(18)16(4)11(3)9-13(17)14-10(2)7-6-8-12(14)16/h11-12H,5-9H2,1-4H3/t11-,12-,16-/m0/s1
InChIKeyGECYLCMUCFONFS-MKBNYLNASA-N
MW264.36 g/mol
LogP3.28
Rot. Bonds2

About ethyl (1S,2S,8aS)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate

ethyl (1S,2S,8aS)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate (PubChem CID 11207788) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is ethyl (1S,2S,8aS)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,8aS)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
PubChem CID11207788
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Nameethyl (1S,2S,8aS)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)[C@@H](C)CC(=O)C2=C(C)CCC[C@@H]21
InChIInChI=1S/C16H24O3/c1-5-19-15(18)16(4)11(3)9-13(17)14-10(2)7-6-8-12(14)16/h11-12H,5-9H2,1-4H3/t11-,12-,16-/m0/s1
InChIKeyGECYLCMUCFONFS-MKBNYLNASA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,8aS)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The IUPAC name of ethyl (1S,2S,8aS)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate (CID 11207788) is ethyl (1S,2S,8aS)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,8aS)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,8aS)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate is CCOC(=O)[C@@]1(C)[C@@H](C)CC(=O)C2=C(C)CCC[C@@H]21.
What is the InChIKey of ethyl (1S,2S,8aS)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The InChIKey is GECYLCMUCFONFS-MKBNYLNASA-N. The full InChI is InChI=1S/C16H24O3/c1-5-19-15(18)16(4)11(3)9-13(17)14-10(2)7-6-8-12(14)16/h11-12H,5-9H2,1-4H3/t11-,12-,16-/m0/s1.
What are the key properties of ethyl (1S,2S,8aS)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
ethyl (1S,2S,8aS)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate has a molecular weight of 264.36 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,8aS)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 11207788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).