ethyl (2R)-2-[(2S,8R,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoate

C17H22O4 — CID 127025138

IUPACethyl (2R)-2-[(2S,8R,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoate
SMILESCCOC(=O)[C@H](C)[C@@H]1C[C@@]2(C)C(=CC1=O)C=CC(=O)[C@@H]2C
InChIInChI=1S/C17H22O4/c1-5-21-16(20)10(2)13-9-17(4)11(3)14(18)7-6-12(17)8-15(13)19/h6-8,10-11,13H,5,9H2,1-4H3/t10-,11+,13+,17-/m1/s1
InChIKeyDVAMHSZHMRRLTJ-JJTUWOBKSA-N
MW290.36 g/mol
LogP2.48
Rot. Bonds3

About ethyl (2R)-2-[(2S,8R,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoate

ethyl (2R)-2-[(2S,8R,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoate (PubChem CID 127025138) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl (2R)-2-[(2S,8R,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(2S,8R,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoate
PubChem CID127025138
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Nameethyl (2R)-2-[(2S,8R,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoate
SMILESCCOC(=O)[C@H](C)[C@@H]1C[C@@]2(C)C(=CC1=O)C=CC(=O)[C@@H]2C
InChIInChI=1S/C17H22O4/c1-5-21-16(20)10(2)13-9-17(4)11(3)14(18)7-6-12(17)8-15(13)19/h6-8,10-11,13H,5,9H2,1-4H3/t10-,11+,13+,17-/m1/s1
InChIKeyDVAMHSZHMRRLTJ-JJTUWOBKSA-N
XLogP2.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(2S,8R,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoate?
The IUPAC name of ethyl (2R)-2-[(2S,8R,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoate (CID 127025138) is ethyl (2R)-2-[(2S,8R,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[(2S,8R,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoate?
The canonical SMILES for ethyl (2R)-2-[(2S,8R,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoate is CCOC(=O)[C@H](C)[C@@H]1C[C@@]2(C)C(=CC1=O)C=CC(=O)[C@@H]2C.
What is the InChIKey of ethyl (2R)-2-[(2S,8R,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoate?
The InChIKey is DVAMHSZHMRRLTJ-JJTUWOBKSA-N. The full InChI is InChI=1S/C17H22O4/c1-5-21-16(20)10(2)13-9-17(4)11(3)14(18)7-6-12(17)8-15(13)19/h6-8,10-11,13H,5,9H2,1-4H3/t10-,11+,13+,17-/m1/s1.
What are the key properties of ethyl (2R)-2-[(2S,8R,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoate?
ethyl (2R)-2-[(2S,8R,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoate has a molecular weight of 290.36 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(2S,8R,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoate is sourced from PubChem (CID 127025138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).