methyl 2-[(1R,1aS,3aR,7aR,7bS)-6-oxo-1,1a,3a,4,5,7,7a,7b-octahydrocyclopropa[a]naphthalen-1-yl]acetate

C14H18O3 — CID 122401725

IUPACmethyl 2-[(1R,1aS,3aR,7aR,7bS)-6-oxo-1,1a,3a,4,5,7,7a,7b-octahydrocyclopropa[a]naphthalen-1-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@H]2C=C[C@H]3CCC(=O)C[C@H]3[C@@H]21
InChIInChI=1S/C14H18O3/c1-17-13(16)7-12-10-5-3-8-2-4-9(15)6-11(8)14(10)12/h3,5,8,10-12,14H,2,4,6-7H2,1H3/t8-,10+,11-,12-,14-/m1/s1
InChIKeyPPPPJYSZEGJBBJ-YSUWEYJASA-N
MW234.29 g/mol
LogP1.97
Rot. Bonds2

About methyl 2-[(1R,1aS,3aR,7aR,7bS)-6-oxo-1,1a,3a,4,5,7,7a,7b-octahydrocyclopropa[a]naphthalen-1-yl]acetate

methyl 2-[(1R,1aS,3aR,7aR,7bS)-6-oxo-1,1a,3a,4,5,7,7a,7b-octahydrocyclopropa[a]naphthalen-1-yl]acetate (PubChem CID 122401725) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl 2-[(1R,1aS,3aR,7aR,7bS)-6-oxo-1,1a,3a,4,5,7,7a,7b-octahydrocyclopropa[a]naphthalen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,1aS,3aR,7aR,7bS)-6-oxo-1,1a,3a,4,5,7,7a,7b-octahydrocyclopropa[a]naphthalen-1-yl]acetate
PubChem CID122401725
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl 2-[(1R,1aS,3aR,7aR,7bS)-6-oxo-1,1a,3a,4,5,7,7a,7b-octahydrocyclopropa[a]naphthalen-1-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@H]2C=C[C@H]3CCC(=O)C[C@H]3[C@@H]21
InChIInChI=1S/C14H18O3/c1-17-13(16)7-12-10-5-3-8-2-4-9(15)6-11(8)14(10)12/h3,5,8,10-12,14H,2,4,6-7H2,1H3/t8-,10+,11-,12-,14-/m1/s1
InChIKeyPPPPJYSZEGJBBJ-YSUWEYJASA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,1aS,3aR,7aR,7bS)-6-oxo-1,1a,3a,4,5,7,7a,7b-octahydrocyclopropa[a]naphthalen-1-yl]acetate with MolForge

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Related Compounds

methyl (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate
CID 13919174
ethyl (1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 10657473
Methyl 4-(1-fluorocyclohex-3-en-1-yl)cyclohexane-1-carboxylate
CID 139700305
ethyl (1R,2S,4aR,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 10585916
methyl (2R)-2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate
CID 10890340
methyl (2R)-2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]propanoate
CID 11075898
methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-(3-oxobutyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 11358688
methyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 11535671
Methyl 3-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 72998664
methyl 3-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-oxopropanoate
CID 134835336
methyl (1R,4aS,6aR,10aR,10bR)-2-methyl-10-oxo-2,4a,4b,6a,7,8,9,10a,10b,11,12,12a-dodecahydro-1H-chrysene-1-carboxylate
CID 134841103
ethyl (1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 134854527

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,1aS,3aR,7aR,7bS)-6-oxo-1,1a,3a,4,5,7,7a,7b-octahydrocyclopropa[a]naphthalen-1-yl]acetate?
The IUPAC name of methyl 2-[(1R,1aS,3aR,7aR,7bS)-6-oxo-1,1a,3a,4,5,7,7a,7b-octahydrocyclopropa[a]naphthalen-1-yl]acetate (CID 122401725) is methyl 2-[(1R,1aS,3aR,7aR,7bS)-6-oxo-1,1a,3a,4,5,7,7a,7b-octahydrocyclopropa[a]naphthalen-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,1aS,3aR,7aR,7bS)-6-oxo-1,1a,3a,4,5,7,7a,7b-octahydrocyclopropa[a]naphthalen-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R,1aS,3aR,7aR,7bS)-6-oxo-1,1a,3a,4,5,7,7a,7b-octahydrocyclopropa[a]naphthalen-1-yl]acetate is COC(=O)C[C@@H]1[C@@H]2C=C[C@H]3CCC(=O)C[C@H]3[C@@H]21.
What is the InChIKey of methyl 2-[(1R,1aS,3aR,7aR,7bS)-6-oxo-1,1a,3a,4,5,7,7a,7b-octahydrocyclopropa[a]naphthalen-1-yl]acetate?
The InChIKey is PPPPJYSZEGJBBJ-YSUWEYJASA-N. The full InChI is InChI=1S/C14H18O3/c1-17-13(16)7-12-10-5-3-8-2-4-9(15)6-11(8)14(10)12/h3,5,8,10-12,14H,2,4,6-7H2,1H3/t8-,10+,11-,12-,14-/m1/s1.
What are the key properties of methyl 2-[(1R,1aS,3aR,7aR,7bS)-6-oxo-1,1a,3a,4,5,7,7a,7b-octahydrocyclopropa[a]naphthalen-1-yl]acetate?
methyl 2-[(1R,1aS,3aR,7aR,7bS)-6-oxo-1,1a,3a,4,5,7,7a,7b-octahydrocyclopropa[a]naphthalen-1-yl]acetate has a molecular weight of 234.29 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,1aS,3aR,7aR,7bS)-6-oxo-1,1a,3a,4,5,7,7a,7b-octahydrocyclopropa[a]naphthalen-1-yl]acetate is sourced from PubChem (CID 122401725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).