ethyl (1R,2S,4aR,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

C15H24O2 — CID 10585916

IUPACethyl (1R,2S,4aR,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CC[C@@H](C)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C15H24O2/c1-4-17-15(16)14-11(3)6-7-12-9-10(2)5-8-13(12)14/h6-7,10-14H,4-5,8-9H2,1-3H3/t10-,11+,12+,13-,14-/m1/s1
InChIKeyZZJSNURMHXNDEF-MBJXGIAVSA-N
MW236.35 g/mol
LogP3.42
Rot. Bonds2

About ethyl (1R,2S,4aR,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

ethyl (1R,2S,4aR,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 10585916) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is ethyl (1R,2S,4aR,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,4aR,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID10585916
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Nameethyl (1R,2S,4aR,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CC[C@@H](C)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C15H24O2/c1-4-17-15(16)14-11(3)6-7-12-9-10(2)5-8-13(12)14/h6-7,10-14H,4-5,8-9H2,1-3H3/t10-,11+,12+,13-,14-/m1/s1
InChIKeyZZJSNURMHXNDEF-MBJXGIAVSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.42
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 ethyl (1R,2S,4aR,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of ethyl (1R,2S,4aR,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (CID 10585916) is ethyl (1R,2S,4aR,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,4aR,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,4aR,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is CCOC(=O)[C@H]1[C@@H]2CC[C@@H](C)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of ethyl (1R,2S,4aR,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is ZZJSNURMHXNDEF-MBJXGIAVSA-N. The full InChI is InChI=1S/C15H24O2/c1-4-17-15(16)14-11(3)6-7-12-9-10(2)5-8-13(12)14/h6-7,10-14H,4-5,8-9H2,1-3H3/t10-,11+,12+,13-,14-/m1/s1.
What are the key properties of ethyl (1R,2S,4aR,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
ethyl (1R,2S,4aR,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 236.35 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,4aR,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 10585916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).