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

C16H26O3 — CID 10945387

IUPACmethyl (2S)-2-[(2R,4aS,8R,8aR)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CCC(=O)[C@H](C)[C@H]2C1
InChIInChI=1S/C16H26O3/c1-10(15(18)19-4)12-5-7-16(3)8-6-14(17)11(2)13(16)9-12/h10-13H,5-9H2,1-4H3/t10-,11+,12+,13+,16-/m0/s1
InChIKeyKBKKFVFNAGCAQX-CQLYOCRWSA-N
MW266.38 g/mol
LogP3.22
Rot. Bonds2

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

methyl (2S)-2-[(2R,4aS,8R,8aR)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]propanoate (PubChem CID 10945387) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl (2S)-2-[(2R,4aS,8R,8aR)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R,4aS,8R,8aR)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]propanoate
PubChem CID10945387
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Namemethyl (2S)-2-[(2R,4aS,8R,8aR)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CCC(=O)[C@H](C)[C@H]2C1
InChIInChI=1S/C16H26O3/c1-10(15(18)19-4)12-5-7-16(3)8-6-14(17)11(2)13(16)9-12/h10-13H,5-9H2,1-4H3/t10-,11+,12+,13+,16-/m0/s1
InChIKeyKBKKFVFNAGCAQX-CQLYOCRWSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-2-[(2R,4aS,8R,8aR)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate
CID 163032202
(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 10944021
methyl 2-(4,4-difluorocyclohexyl)propanoate
CID 76804780
methyl 2-(4-oxocyclohexyl)propanoate
CID 76688325
methyl 2-(4-methylcyclohexyl)propanoate
CID 22035514
[7-(1-methoxy-1-oxopropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylbut-2-enoate
CID 162847328
(2S)-2-[(2S,4aR,8R,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propanoic acid
CID 125486424
methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate
CID 14287744
methyl 2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 56992432
methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
CID 11021680
methyl 2-(2-oxocycloheptyl)propanoate
CID 70625293
(1R,4aR,7R,8aS)-7-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-one
CID 156582660

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R,4aS,8R,8aR)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]propanoate?
The IUPAC name of 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) is methyl (2S)-2-[(2R,4aS,8R,8aR)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2R,4aS,8R,8aR)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2R,4aS,8R,8aR)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]propanoate is COC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CCC(=O)[C@H](C)[C@H]2C1.
What is the InChIKey of methyl (2S)-2-[(2R,4aS,8R,8aR)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]propanoate?
The InChIKey is KBKKFVFNAGCAQX-CQLYOCRWSA-N. The full InChI is InChI=1S/C16H26O3/c1-10(15(18)19-4)12-5-7-16(3)8-6-14(17)11(2)13(16)9-12/h10-13H,5-9H2,1-4H3/t10-,11+,12+,13+,16-/m0/s1.
What are the key properties of methyl (2S)-2-[(2R,4aS,8R,8aR)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]propanoate?
methyl (2S)-2-[(2R,4aS,8R,8aR)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]propanoate has a molecular weight of 266.38 g/mol, XLogP of 3.22, 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,8R,8aR)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]propanoate is sourced from PubChem (CID 10945387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).