methyl 2-[(3aR,7aR)-7a-methyl-3-oxo-4,5,6,7-tetrahydro-3aH-inden-4-yl]acetate

C13H18O3 — CID 10632822

IUPACmethyl 2-[(3aR,7aR)-7a-methyl-3-oxo-4,5,6,7-tetrahydro-3aH-inden-4-yl]acetate
SMILESCOC(=O)CC1CCC[C@]2(C)C=CC(=O)[C@H]12
InChIInChI=1S/C13H18O3/c1-13-6-3-4-9(8-11(15)16-2)12(13)10(14)5-7-13/h5,7,9,12H,3-4,6,8H2,1-2H3/t9?,12-,13+/m0/s1
InChIKeyJMYICXATQBVFTH-COKTVNPCSA-N
MW222.28 g/mol
LogP2.11
Rot. Bonds2

About methyl 2-[(3aR,7aR)-7a-methyl-3-oxo-4,5,6,7-tetrahydro-3aH-inden-4-yl]acetate

methyl 2-[(3aR,7aR)-7a-methyl-3-oxo-4,5,6,7-tetrahydro-3aH-inden-4-yl]acetate (PubChem CID 10632822) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 2-[(3aR,7aR)-7a-methyl-3-oxo-4,5,6,7-tetrahydro-3aH-inden-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,7aR)-7a-methyl-3-oxo-4,5,6,7-tetrahydro-3aH-inden-4-yl]acetate
PubChem CID10632822
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 2-[(3aR,7aR)-7a-methyl-3-oxo-4,5,6,7-tetrahydro-3aH-inden-4-yl]acetate
SMILESCOC(=O)CC1CCC[C@]2(C)C=CC(=O)[C@H]12
InChIInChI=1S/C13H18O3/c1-13-6-3-4-9(8-11(15)16-2)12(13)10(14)5-7-13/h5,7,9,12H,3-4,6,8H2,1-2H3/t9?,12-,13+/m0/s1
InChIKeyJMYICXATQBVFTH-COKTVNPCSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(3aR,7aR)-7a-methyl-3-oxo-4,5,6,7-tetrahydro-3aH-inden-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate
CID 12704967
methyl 2-(2-aminocyclopentyl)acetate;hydrochloride
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methyl 2-[(1R,2S)-2-(bromomethyl)cyclohexyl]acetate
CID 135016573
methyl 2-[2-(4-methylphenyl)cycloheptyl]acetate
CID 82245970
methyl (4aR,7R,8aS)-7-chloro-4a-methyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 11821225
methyl 2-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]acetate
CID 10986655
methyl 2-[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl]acetate
CID 11127877
methyl 2-(1-methyl-4-oxocyclopent-2-en-1-yl)acetate
CID 13163800
methyl 2-[(1R,2R)-7-oxabicyclo[2.2.1]heptan-2-yl]acetate
CID 130359597
methyl 2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate
CID 99959432
methyl 2-[(1R,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate
CID 14084988
methyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate
CID 68845600

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,7aR)-7a-methyl-3-oxo-4,5,6,7-tetrahydro-3aH-inden-4-yl]acetate?
The IUPAC name of methyl 2-[(3aR,7aR)-7a-methyl-3-oxo-4,5,6,7-tetrahydro-3aH-inden-4-yl]acetate (CID 10632822) is methyl 2-[(3aR,7aR)-7a-methyl-3-oxo-4,5,6,7-tetrahydro-3aH-inden-4-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,7aR)-7a-methyl-3-oxo-4,5,6,7-tetrahydro-3aH-inden-4-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,7aR)-7a-methyl-3-oxo-4,5,6,7-tetrahydro-3aH-inden-4-yl]acetate is COC(=O)CC1CCC[C@]2(C)C=CC(=O)[C@H]12.
What is the InChIKey of methyl 2-[(3aR,7aR)-7a-methyl-3-oxo-4,5,6,7-tetrahydro-3aH-inden-4-yl]acetate?
The InChIKey is JMYICXATQBVFTH-COKTVNPCSA-N. The full InChI is InChI=1S/C13H18O3/c1-13-6-3-4-9(8-11(15)16-2)12(13)10(14)5-7-13/h5,7,9,12H,3-4,6,8H2,1-2H3/t9?,12-,13+/m0/s1.
What are the key properties of methyl 2-[(3aR,7aR)-7a-methyl-3-oxo-4,5,6,7-tetrahydro-3aH-inden-4-yl]acetate?
methyl 2-[(3aR,7aR)-7a-methyl-3-oxo-4,5,6,7-tetrahydro-3aH-inden-4-yl]acetate has a molecular weight of 222.28 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,7aR)-7a-methyl-3-oxo-4,5,6,7-tetrahydro-3aH-inden-4-yl]acetate is sourced from PubChem (CID 10632822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).