methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate

C16H24O3 — CID 14287744

IUPACmethyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CCC(=O)C(C)=C2C1
InChIInChI=1S/C16H24O3/c1-10(15(18)19-4)12-5-7-16(3)8-6-14(17)11(2)13(16)9-12/h10,12H,5-9H2,1-4H3/t10-,12+,16-/m0/s1
InChIKeyFTOXNMDBPIADPU-IETSOEAISA-N
MW264.36 g/mol
LogP3.28
Rot. Bonds2

About methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate

methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate (PubChem CID 14287744) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate
PubChem CID14287744
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Namemethyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CCC(=O)C(C)=C2C1
InChIInChI=1S/C16H24O3/c1-10(15(18)19-4)12-5-7-16(3)8-6-14(17)11(2)13(16)9-12/h10,12H,5-9H2,1-4H3/t10-,12+,16-/m0/s1
InChIKeyFTOXNMDBPIADPU-IETSOEAISA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
CID 11021680
diethyl 2-[(4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-methylpropanedioate
CID 102575600
(4aR)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 5316284
methyl 2-(4,4-difluorocyclohexyl)propanoate
CID 76804780
methyl 2-(4-oxocyclohexyl)propanoate
CID 76688325
(4aR,7R)-1,4a-dimethyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11064354
(4aS,7R)-7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 57402130
7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 73195069
methyl (2S)-2-[(2R,4aS,8R,8aR)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]propanoate
CID 10945387
methyl (2R)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate
CID 163032202
methyl 2-(4-methylcyclohexyl)propanoate
CID 22035514
methyl 2-(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate
CID 105494456

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate (CID 14287744) is methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate is COC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CCC(=O)C(C)=C2C1.
What is the InChIKey of methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate?
The InChIKey is FTOXNMDBPIADPU-IETSOEAISA-N. The full InChI is InChI=1S/C16H24O3/c1-10(15(18)19-4)12-5-7-16(3)8-6-14(17)11(2)13(16)9-12/h10,12H,5-9H2,1-4H3/t10-,12+,16-/m0/s1.
What are the key properties of methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate?
methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate has a molecular weight of 264.36 g/mol, XLogP of 3.28, 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-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate is sourced from PubChem (CID 14287744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).