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

C12H16O3 — CID 13033871

IUPAC(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
SMILESCC(=O)OC1CCC2=CC(=O)CCC21C
InChIInChI=1S/C12H16O3/c1-8(13)15-11-4-3-9-7-10(14)5-6-12(9,11)2/h7,11H,3-6H2,1-2H3
InChIKeyQEUFIBCIDUUJEJ-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.01
Rot. Bonds1

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

(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate (PubChem CID 13033871) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate.

Molecular Properties

Compound Name(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
PubChem CID13033871
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
SMILESCC(=O)OC1CCC2=CC(=O)CCC21C
InChIInChI=1S/C12H16O3/c1-8(13)15-11-4-3-9-7-10(14)5-6-12(9,11)2/h7,11H,3-6H2,1-2H3
InChIKeyQEUFIBCIDUUJEJ-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(8R,9S,10R,13S,14S,17S)-15-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 172832245
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;propanoic acid
CID 170337835
[(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate
CID 23250504
[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,16-dioxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 57176935
2-[(10R,17S)-17-acetyloxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl acetate
CID 143074467
methyl 2-[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl]acetate
CID 11127877
[(8S,9S,10R,12S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 22217297
[(1S,2R,10S,11E,14R,15S)-2,15-dimethyl-5-oxo-14-tricyclo[8.7.0.02,7]heptadeca-6,11-dienyl] acetate
CID 177436316
[(8S,9S,10R,11R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 124898736
[(8R,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 51722965
(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 101484250

Frequently Asked Questions

What is the IUPAC name of (7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate?
The IUPAC name of (7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate (CID 13033871) is (7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate.
What is the SMILES notation for (7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate?
The canonical SMILES for (7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate is CC(=O)OC1CCC2=CC(=O)CCC21C.
What is the InChIKey of (7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate?
The InChIKey is QEUFIBCIDUUJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-8(13)15-11-4-3-9-7-10(14)5-6-12(9,11)2/h7,11H,3-6H2,1-2H3.
What are the key properties of (7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate?
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate has a molecular weight of 208.26 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate is sourced from PubChem (CID 13033871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).