methyl (2S)-2-[(1aR,1bS,6aS)-1b,6-dimethyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-4-yl]propanoate

C16H20O3 — CID 162921301

IUPACmethyl (2S)-2-[(1aR,1bS,6aS)-1b,6-dimethyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-4-yl]propanoate
SMILESCOC(=O)[C@@H](C)C1=CC2=C(C)[C@H]3C[C@H]3[C@]2(C)CC1=O
InChIInChI=1S/C16H20O3/c1-8-10-5-13(10)16(3)7-14(17)11(6-12(8)16)9(2)15(18)19-4/h6,9-10,13H,5,7H2,1-4H3/t9-,10+,13+,16+/m0/s1
InChIKeyUJNUPYSAYCPRDL-YBFQDZRDSA-N
MW260.33 g/mol
LogP2.67
Rot. Bonds2

About methyl (2S)-2-[(1aR,1bS,6aS)-1b,6-dimethyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-4-yl]propanoate

methyl (2S)-2-[(1aR,1bS,6aS)-1b,6-dimethyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-4-yl]propanoate (PubChem CID 162921301) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl (2S)-2-[(1aR,1bS,6aS)-1b,6-dimethyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1aR,1bS,6aS)-1b,6-dimethyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-4-yl]propanoate
PubChem CID162921301
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namemethyl (2S)-2-[(1aR,1bS,6aS)-1b,6-dimethyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-4-yl]propanoate
SMILESCOC(=O)[C@@H](C)C1=CC2=C(C)[C@H]3C[C@H]3[C@]2(C)CC1=O
InChIInChI=1S/C16H20O3/c1-8-10-5-13(10)16(3)7-14(17)11(6-12(8)16)9(2)15(18)19-4/h6,9-10,13H,5,7H2,1-4H3/t9-,10+,13+,16+/m0/s1
InChIKeyUJNUPYSAYCPRDL-YBFQDZRDSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-2-[(1aR,1bS,6aS)-1b,6-dimethyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-4-yl]propanoate with MolForge

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Related Compounds

methyl 3-[(1S,2R,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl]-2-methylpropanoate
CID 15463308
4,9,13-trimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3(7),4-trien-2-one
CID 75144765
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 2-(2-oxocycloheptyl)propanoate
CID 70625293
methyl 2-(4-aminophenyl)propanoate
CID 3016109
methyl 7-(1-methoxy-1-oxopropan-2-yl)-8a-methyl-2-(2-methylbut-2-enoyloxy)-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate
CID 162992245
ethyl 1,8,8-trimethyl-6-oxo-2,3,4,7-tetrahydronaphthalene-2-carboxylate
CID 12720638
methyl (2R)-2-[(2R,4aS,8aS)-4a-methyl-8-methylidene-3-oxo-2,4,7,8a-tetrahydro-1H-naphthalen-2-yl]propanoate
CID 162852769
ethyl 2,2-dimethyl-4-oxo-1-propan-2-ylazetidine-3-carboxylate
CID 11310404
methyl 2-(2,2,3-trimethylcyclopent-3-en-1-yl)propanoate
CID 10352658
methyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 67753379
methyl 2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 54445294

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1aR,1bS,6aS)-1b,6-dimethyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-4-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(1aR,1bS,6aS)-1b,6-dimethyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-4-yl]propanoate (CID 162921301) is methyl (2S)-2-[(1aR,1bS,6aS)-1b,6-dimethyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-4-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(1aR,1bS,6aS)-1b,6-dimethyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-4-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(1aR,1bS,6aS)-1b,6-dimethyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-4-yl]propanoate is COC(=O)[C@@H](C)C1=CC2=C(C)[C@H]3C[C@H]3[C@]2(C)CC1=O.
What is the InChIKey of methyl (2S)-2-[(1aR,1bS,6aS)-1b,6-dimethyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-4-yl]propanoate?
The InChIKey is UJNUPYSAYCPRDL-YBFQDZRDSA-N. The full InChI is InChI=1S/C16H20O3/c1-8-10-5-13(10)16(3)7-14(17)11(6-12(8)16)9(2)15(18)19-4/h6,9-10,13H,5,7H2,1-4H3/t9-,10+,13+,16+/m0/s1.
What are the key properties of methyl (2S)-2-[(1aR,1bS,6aS)-1b,6-dimethyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-4-yl]propanoate?
methyl (2S)-2-[(1aR,1bS,6aS)-1b,6-dimethyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-4-yl]propanoate has a molecular weight of 260.33 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1aR,1bS,6aS)-1b,6-dimethyl-3-oxo-1,1a,2,6a-tetrahydrocyclopropa[a]inden-4-yl]propanoate is sourced from PubChem (CID 162921301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).