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

C14H22O2 — CID 134854527

IUPACethyl (1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CCCC[C@H]2C=C[C@H]1C
InChIInChI=1S/C14H22O2/c1-3-16-14(15)13-10(2)8-9-11-6-4-5-7-12(11)13/h8-13H,3-7H2,1-2H3/t10-,11+,12-,13-/m1/s1
InChIKeyDTWRMGNCQUCCKN-YVECIDJPSA-N
MW222.33 g/mol
LogP3.18
Rot. Bonds2

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

ethyl (1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 134854527) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is ethyl (1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID134854527
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Nameethyl (1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CCCC[C@H]2C=C[C@H]1C
InChIInChI=1S/C14H22O2/c1-3-16-14(15)13-10(2)8-9-11-6-4-5-7-12(11)13/h8-13H,3-7H2,1-2H3/t10-,11+,12-,13-/m1/s1
InChIKeyDTWRMGNCQUCCKN-YVECIDJPSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.18
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,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of ethyl (1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (CID 134854527) is ethyl (1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is CCOC(=O)[C@H]1[C@@H]2CCCC[C@H]2C=C[C@H]1C.
What is the InChIKey of ethyl (1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is DTWRMGNCQUCCKN-YVECIDJPSA-N. The full InChI is InChI=1S/C14H22O2/c1-3-16-14(15)13-10(2)8-9-11-6-4-5-7-12(11)13/h8-13H,3-7H2,1-2H3/t10-,11+,12-,13-/m1/s1.
What are the key properties of ethyl (1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
ethyl (1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 222.33 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 134854527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).