methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate

C16H22O3 — CID 11021680

IUPACmethyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2C1
InChIInChI=1S/C16H22O3/c1-10(15(18)19-4)12-5-7-16(3)8-6-14(17)11(2)13(16)9-12/h6,8,10,12H,5,7,9H2,1-4H3/t10-,12+,16-/m0/s1
InChIKeyKHGUCHIBOSMCAE-IETSOEAISA-N
MW262.35 g/mol
LogP3.06
Rot. Bonds2

About methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate

methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate (PubChem CID 11021680) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
PubChem CID11021680
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2C1
InChIInChI=1S/C16H22O3/c1-10(15(18)19-4)12-5-7-16(3)8-6-14(17)11(2)13(16)9-12/h6,8,10,12H,5,7,9H2,1-4H3/t10-,12+,16-/m0/s1
InChIKeyKHGUCHIBOSMCAE-IETSOEAISA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate (CID 11021680) is methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate is COC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2C1.
What is the InChIKey of methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The InChIKey is KHGUCHIBOSMCAE-IETSOEAISA-N. The full InChI is InChI=1S/C16H22O3/c1-10(15(18)19-4)12-5-7-16(3)8-6-14(17)11(2)13(16)9-12/h6,8,10,12H,5,7,9H2,1-4H3/t10-,12+,16-/m0/s1.
What are the key properties of methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate has a molecular weight of 262.35 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate is sourced from PubChem (CID 11021680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).