methyl 2-[(3aR,6aS)-3,6-dioxo-2,4,5,6a-tetrahydro-1H-pentalen-3a-yl]acetate

C11H14O4 — CID 10353052

IUPACmethyl 2-[(3aR,6aS)-3,6-dioxo-2,4,5,6a-tetrahydro-1H-pentalen-3a-yl]acetate
SMILESCOC(=O)C[C@]12CCC(=O)[C@H]1CCC2=O
InChIInChI=1S/C11H14O4/c1-15-10(14)6-11-5-4-8(12)7(11)2-3-9(11)13/h7H,2-6H2,1H3/t7-,11-/m1/s1
InChIKeyPPVHVKIDYZNOGU-RDDDGLTNSA-N
MW210.23 g/mol
LogP0.88
Rot. Bonds2

About methyl 2-[(3aR,6aS)-3,6-dioxo-2,4,5,6a-tetrahydro-1H-pentalen-3a-yl]acetate

methyl 2-[(3aR,6aS)-3,6-dioxo-2,4,5,6a-tetrahydro-1H-pentalen-3a-yl]acetate (PubChem CID 10353052) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 2-[(3aR,6aS)-3,6-dioxo-2,4,5,6a-tetrahydro-1H-pentalen-3a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,6aS)-3,6-dioxo-2,4,5,6a-tetrahydro-1H-pentalen-3a-yl]acetate
PubChem CID10353052
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl 2-[(3aR,6aS)-3,6-dioxo-2,4,5,6a-tetrahydro-1H-pentalen-3a-yl]acetate
SMILESCOC(=O)C[C@]12CCC(=O)[C@H]1CCC2=O
InChIInChI=1S/C11H14O4/c1-15-10(14)6-11-5-4-8(12)7(11)2-3-9(11)13/h7H,2-6H2,1H3/t7-,11-/m1/s1
InChIKeyPPVHVKIDYZNOGU-RDDDGLTNSA-N
XLogP0.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3aR,6aS)-3,6-dioxo-2,4,5,6a-tetrahydro-1H-pentalen-3a-yl]acetate with MolForge

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Related Compounds

Methyl hexyl cyclopentanone carboxylate
CID 162249
Cyclopentanecarboxylic acid, 3-oxo-2-pentyl-, methyl ester
CID 11275881
methyl (3aS,5R,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylate
CID 163037433
Methyl 2,2-dimethyl-4-oxocyclopentane-1-carboxylate
CID 83816191
3-Oxospiro[4.4]nonane-1-carboxylic acid
CID 129926974
Dimethyl 2,5-dioxotetrahydro-3A,6A(1H,4H)-pentalenedicarboxylate
CID 4121379
methyl 2-[(1R)-1,2-dimethyl-3-oxocyclopentyl]acetate
CID 162420345
methyl 2-[(1S)-1,2-dimethyl-3-oxocyclopentyl]acetate
CID 162420346
Methyl 2-butyl-3-oxocyclopentanecarboxylate
CID 3015902
cis-methyl (1R,2S)-3-oxo-2-pentylcyclopentane-1-carboxylate
CID 15775286
Dimethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,4-dicarboxylate
CID 328202
ethyl 2-[(3aR,6aS)-2,5,5-trimethyl-1,3-dioxo-3a,4,6,6a-tetrahydropentalen-2-yl]acetate
CID 11437050

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,6aS)-3,6-dioxo-2,4,5,6a-tetrahydro-1H-pentalen-3a-yl]acetate?
The IUPAC name of methyl 2-[(3aR,6aS)-3,6-dioxo-2,4,5,6a-tetrahydro-1H-pentalen-3a-yl]acetate (CID 10353052) is methyl 2-[(3aR,6aS)-3,6-dioxo-2,4,5,6a-tetrahydro-1H-pentalen-3a-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,6aS)-3,6-dioxo-2,4,5,6a-tetrahydro-1H-pentalen-3a-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,6aS)-3,6-dioxo-2,4,5,6a-tetrahydro-1H-pentalen-3a-yl]acetate is COC(=O)C[C@]12CCC(=O)[C@H]1CCC2=O.
What is the InChIKey of methyl 2-[(3aR,6aS)-3,6-dioxo-2,4,5,6a-tetrahydro-1H-pentalen-3a-yl]acetate?
The InChIKey is PPVHVKIDYZNOGU-RDDDGLTNSA-N. The full InChI is InChI=1S/C11H14O4/c1-15-10(14)6-11-5-4-8(12)7(11)2-3-9(11)13/h7H,2-6H2,1H3/t7-,11-/m1/s1.
What are the key properties of methyl 2-[(3aR,6aS)-3,6-dioxo-2,4,5,6a-tetrahydro-1H-pentalen-3a-yl]acetate?
methyl 2-[(3aR,6aS)-3,6-dioxo-2,4,5,6a-tetrahydro-1H-pentalen-3a-yl]acetate has a molecular weight of 210.23 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,6aS)-3,6-dioxo-2,4,5,6a-tetrahydro-1H-pentalen-3a-yl]acetate is sourced from PubChem (CID 10353052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).