ethyl (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]propanoate

C17H24O3 — CID 127025136

IUPACethyl (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]propanoate
SMILESCCOC(=O)[C@H](C)[C@@H]1C[C@@]2(C)C(=CC1=O)C=CC[C@@H]2C
InChIInChI=1S/C17H24O3/c1-5-20-16(19)12(3)14-10-17(4)11(2)7-6-8-13(17)9-15(14)18/h6,8-9,11-12,14H,5,7,10H2,1-4H3/t11-,12+,14-,17+/m0/s1
InChIKeyOHJUJCOYKITUHW-GMIGKAJZSA-N
MW276.38 g/mol
LogP3.30
Rot. Bonds3

About ethyl (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]propanoate

ethyl (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]propanoate (PubChem CID 127025136) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]propanoate
PubChem CID127025136
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Nameethyl (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]propanoate
SMILESCCOC(=O)[C@H](C)[C@@H]1C[C@@]2(C)C(=CC1=O)C=CC[C@@H]2C
InChIInChI=1S/C17H24O3/c1-5-20-16(19)12(3)14-10-17(4)11(2)7-6-8-13(17)9-15(14)18/h6,8-9,11-12,14H,5,7,10H2,1-4H3/t11-,12+,14-,17+/m0/s1
InChIKeyOHJUJCOYKITUHW-GMIGKAJZSA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]propanoate?
The IUPAC name of ethyl (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]propanoate (CID 127025136) is ethyl (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]propanoate?
The canonical SMILES for ethyl (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]propanoate is CCOC(=O)[C@H](C)[C@@H]1C[C@@]2(C)C(=CC1=O)C=CC[C@@H]2C.
What is the InChIKey of ethyl (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]propanoate?
The InChIKey is OHJUJCOYKITUHW-GMIGKAJZSA-N. The full InChI is InChI=1S/C17H24O3/c1-5-20-16(19)12(3)14-10-17(4)11(2)7-6-8-13(17)9-15(14)18/h6,8-9,11-12,14H,5,7,10H2,1-4H3/t11-,12+,14-,17+/m0/s1.
What are the key properties of ethyl (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]propanoate?
ethyl (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]propanoate has a molecular weight of 276.38 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]propanoate is sourced from PubChem (CID 127025136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).