methyl 2-[(3aR,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate

C13H20O3 — CID 11322063

IUPACmethyl 2-[(3aR,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate
SMILESCOC(=O)CC1CC[C@H]2C(=O)CCC[C@@]12C
InChIInChI=1S/C13H20O3/c1-13-7-3-4-11(14)10(13)6-5-9(13)8-12(15)16-2/h9-10H,3-8H2,1-2H3/t9?,10-,13-/m0/s1
InChIKeySJZNQMMVQNHEAJ-UXSKAQMCSA-N
MW224.30 g/mol
LogP2.34
Rot. Bonds2

About methyl 2-[(3aR,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate

methyl 2-[(3aR,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate (PubChem CID 11322063) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 2-[(3aR,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate
PubChem CID11322063
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 2-[(3aR,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate
SMILESCOC(=O)CC1CC[C@H]2C(=O)CCC[C@@]12C
InChIInChI=1S/C13H20O3/c1-13-7-3-4-11(14)10(13)6-5-9(13)8-12(15)16-2/h9-10H,3-8H2,1-2H3/t9?,10-,13-/m0/s1
InChIKeySJZNQMMVQNHEAJ-UXSKAQMCSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(3aR,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate?
The IUPAC name of methyl 2-[(3aR,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate (CID 11322063) is methyl 2-[(3aR,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate is COC(=O)CC1CC[C@H]2C(=O)CCC[C@@]12C.
What is the InChIKey of methyl 2-[(3aR,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate?
The InChIKey is SJZNQMMVQNHEAJ-UXSKAQMCSA-N. The full InChI is InChI=1S/C13H20O3/c1-13-7-3-4-11(14)10(13)6-5-9(13)8-12(15)16-2/h9-10H,3-8H2,1-2H3/t9?,10-,13-/m0/s1.
What are the key properties of methyl 2-[(3aR,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate?
methyl 2-[(3aR,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate has a molecular weight of 224.30 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 11322063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).