methyl (2S)-2-[(2S,4aS)-4a,8-dimethyl-1,7-dioxo-3,4-dihydro-2H-naphthalen-2-yl]propanoate

C16H20O4 — CID 57411880

IUPACmethyl (2S)-2-[(2S,4aS)-4a,8-dimethyl-1,7-dioxo-3,4-dihydro-2H-naphthalen-2-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2C1=O
InChIInChI=1S/C16H20O4/c1-9(15(19)20-4)11-5-7-16(3)8-6-12(17)10(2)13(16)14(11)18/h6,8-9,11H,5,7H2,1-4H3/t9-,11-,16-/m0/s1
InChIKeyQFZLEIZVKWMNFT-QEKSWQHZSA-N
MW276.33 g/mol
LogP2.24
Rot. Bonds2

About methyl (2S)-2-[(2S,4aS)-4a,8-dimethyl-1,7-dioxo-3,4-dihydro-2H-naphthalen-2-yl]propanoate

methyl (2S)-2-[(2S,4aS)-4a,8-dimethyl-1,7-dioxo-3,4-dihydro-2H-naphthalen-2-yl]propanoate (PubChem CID 57411880) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl (2S)-2-[(2S,4aS)-4a,8-dimethyl-1,7-dioxo-3,4-dihydro-2H-naphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S,4aS)-4a,8-dimethyl-1,7-dioxo-3,4-dihydro-2H-naphthalen-2-yl]propanoate
PubChem CID57411880
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl (2S)-2-[(2S,4aS)-4a,8-dimethyl-1,7-dioxo-3,4-dihydro-2H-naphthalen-2-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2C1=O
InChIInChI=1S/C16H20O4/c1-9(15(19)20-4)11-5-7-16(3)8-6-12(17)10(2)13(16)14(11)18/h6,8-9,11H,5,7H2,1-4H3/t9-,11-,16-/m0/s1
InChIKeyQFZLEIZVKWMNFT-QEKSWQHZSA-N
XLogP2.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S,4aS)-4a,8-dimethyl-1,7-dioxo-3,4-dihydro-2H-naphthalen-2-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(2S,4aS)-4a,8-dimethyl-1,7-dioxo-3,4-dihydro-2H-naphthalen-2-yl]propanoate (CID 57411880) is methyl (2S)-2-[(2S,4aS)-4a,8-dimethyl-1,7-dioxo-3,4-dihydro-2H-naphthalen-2-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2S,4aS)-4a,8-dimethyl-1,7-dioxo-3,4-dihydro-2H-naphthalen-2-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2S,4aS)-4a,8-dimethyl-1,7-dioxo-3,4-dihydro-2H-naphthalen-2-yl]propanoate is COC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2C1=O.
What is the InChIKey of methyl (2S)-2-[(2S,4aS)-4a,8-dimethyl-1,7-dioxo-3,4-dihydro-2H-naphthalen-2-yl]propanoate?
The InChIKey is QFZLEIZVKWMNFT-QEKSWQHZSA-N. The full InChI is InChI=1S/C16H20O4/c1-9(15(19)20-4)11-5-7-16(3)8-6-12(17)10(2)13(16)14(11)18/h6,8-9,11H,5,7H2,1-4H3/t9-,11-,16-/m0/s1.
What are the key properties of methyl (2S)-2-[(2S,4aS)-4a,8-dimethyl-1,7-dioxo-3,4-dihydro-2H-naphthalen-2-yl]propanoate?
methyl (2S)-2-[(2S,4aS)-4a,8-dimethyl-1,7-dioxo-3,4-dihydro-2H-naphthalen-2-yl]propanoate has a molecular weight of 276.33 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S,4aS)-4a,8-dimethyl-1,7-dioxo-3,4-dihydro-2H-naphthalen-2-yl]propanoate is sourced from PubChem (CID 57411880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).