methyl (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylate

C12H16O3 — CID 164889837

IUPACmethyl (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)C2=C(CCC2=O)C[C@H]1C
InChIInChI=1S/C12H16O3/c1-7-6-8-4-5-9(13)10(8)12(7,2)11(14)15-3/h7H,4-6H2,1-3H3/t7-,12-/m1/s1
InChIKeyXYPRZWBBTRIQQQ-JMCQJSRRSA-N
MW208.26 g/mol
LogP1.87
Rot. Bonds1

About methyl (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylate

methyl (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylate (PubChem CID 164889837) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylate
PubChem CID164889837
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)C2=C(CCC2=O)C[C@H]1C
InChIInChI=1S/C12H16O3/c1-7-6-8-4-5-9(13)10(8)12(7,2)11(14)15-3/h7H,4-6H2,1-3H3/t7-,12-/m1/s1
InChIKeyXYPRZWBBTRIQQQ-JMCQJSRRSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Secoswartzianin B
CID 10468009
methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate
CID 134970213
methyl (4R,9aR)-1-acetyl-2-ethyl-3-oxo-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-4-carboxylate
CID 376192
Methyl 1-acetyl-2-ethyl-3-oxo-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-4-carboxylate
CID 495496
Methyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate
CID 14199208
methyl (6R,9aS)-9a-methyl-8-oxo-3-propan-2-yl-2,4,5,6,7,9-hexahydro-1H-cyclopenta[8]annulene-6-carboxylate
CID 14863734
Methyl 2-(2-oxo-3,4-dipropylcyclopent-3-en-1-yl)acetate
CID 101417802
dimethyl (1R,2S)-4,5,5-triacetyl-3-methylcyclopent-3-ene-1,2-dicarboxylate
CID 134839764
methyl (1R,5S)-2,5-ditert-butyl-4-oxocyclopent-2-ene-1-carboxylate
CID 134922680
methyl (5aS,8aS)-6-oxo-1,2,3,5,5a,8b-hexahydro-as-indacene-8a-carboxylate
CID 134976163
(1R,2R)-1,2-dimethyl-6-oxo-1,2,3,4,5,6-hexahydropentalene-1-carboxylic acid
CID 164889807
methyl 2-((3aR,5R)-5,6-dimethyl-1-oxo-2,3,4,5-tetrahydropentalen-3a(1H)-yl)acetate
CID 164889847

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylate?
The IUPAC name of methyl (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylate (CID 164889837) is methyl (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylate?
The canonical SMILES for methyl (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylate is COC(=O)[C@@]1(C)C2=C(CCC2=O)C[C@H]1C.
What is the InChIKey of methyl (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylate?
The InChIKey is XYPRZWBBTRIQQQ-JMCQJSRRSA-N. The full InChI is InChI=1S/C12H16O3/c1-7-6-8-4-5-9(13)10(8)12(7,2)11(14)15-3/h7H,4-6H2,1-3H3/t7-,12-/m1/s1.
What are the key properties of methyl (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylate?
methyl (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalene-1-carboxylate is sourced from PubChem (CID 164889837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).