methyl 2-[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl]acetate

C13H18O3 — CID 11127877

IUPACmethyl 2-[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl]acetate
SMILESCOC(=O)C[C@@H]1CCC2=CC(=O)CC[C@]21C
InChIInChI=1S/C13H18O3/c1-13-6-5-11(14)7-9(13)3-4-10(13)8-12(15)16-2/h7,10H,3-6,8H2,1-2H3/t10-,13+/m0/s1
InChIKeyVNJXZWPJUGELEG-GXFFZTMASA-N
MW222.28 g/mol
LogP2.26
Rot. Bonds2

About methyl 2-[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl]acetate

methyl 2-[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl]acetate (PubChem CID 11127877) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 2-[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl]acetate
PubChem CID11127877
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 2-[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl]acetate
SMILESCOC(=O)C[C@@H]1CCC2=CC(=O)CC[C@]21C
InChIInChI=1S/C13H18O3/c1-13-6-5-11(14)7-9(13)3-4-10(13)8-12(15)16-2/h7,10H,3-6,8H2,1-2H3/t10-,13+/m0/s1
InChIKeyVNJXZWPJUGELEG-GXFFZTMASA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl]acetate with MolForge

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Related Compounds

(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
methyl 2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate
CID 70368355
(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 101484250
methyl 3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 57181900
(4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one
CID 11900315
(1S,7aR)-7a-methyl-1-(2H-triazol-4-yl)-2,3,6,7-tetrahydro-1H-inden-5-one
CID 72721874
(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile
CID 10419691
ethyl 4-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoate
CID 138568262
methyl 17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 530049
(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 12704992
[(10S,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 16757877

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl]acetate?
The IUPAC name of methyl 2-[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl]acetate (CID 11127877) is methyl 2-[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl]acetate is COC(=O)C[C@@H]1CCC2=CC(=O)CC[C@]21C.
What is the InChIKey of methyl 2-[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl]acetate?
The InChIKey is VNJXZWPJUGELEG-GXFFZTMASA-N. The full InChI is InChI=1S/C13H18O3/c1-13-6-5-11(14)7-9(13)3-4-10(13)8-12(15)16-2/h7,10H,3-6,8H2,1-2H3/t10-,13+/m0/s1.
What are the key properties of methyl 2-[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl]acetate?
methyl 2-[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl]acetate has a molecular weight of 222.28 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 11127877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).