methyl (3aS,6aR)-6,6a-dimethyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate

C12H16O3 — CID 134922313

IUPACmethyl (3aS,6aR)-6,6a-dimethyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate
SMILESCOC(=O)[C@]12CC=C(C)[C@@]1(C)CC(=O)C2
InChIInChI=1S/C12H16O3/c1-8-4-5-12(10(14)15-3)7-9(13)6-11(8,12)2/h4H,5-7H2,1-3H3/t11-,12-/m1/s1
InChIKeyKHKPJHYKXIMYEM-VXGBXAGGSA-N
MW208.26 g/mol
LogP1.87
Rot. Bonds1

About methyl (3aS,6aR)-6,6a-dimethyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate

methyl (3aS,6aR)-6,6a-dimethyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate (PubChem CID 134922313) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl (3aS,6aR)-6,6a-dimethyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aR)-6,6a-dimethyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate
PubChem CID134922313
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl (3aS,6aR)-6,6a-dimethyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate
SMILESCOC(=O)[C@]12CC=C(C)[C@@]1(C)CC(=O)C2
InChIInChI=1S/C12H16O3/c1-8-4-5-12(10(14)15-3)7-9(13)6-11(8,12)2/h4H,5-7H2,1-3H3/t11-,12-/m1/s1
InChIKeyKHKPJHYKXIMYEM-VXGBXAGGSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(-)-Methyl jasmonate
CID 5281929
Methyl 2-(3-Oxo-2-((E)-Pent-2-Enyl)Cyclopentyl)Acetate
CID 5367719
a Methyl jasmonate
CID 5319693
Methyl 3-oxo-2-(pent-2-enyl)cyclopentaneacetate
CID 62388
Methyl epijasmonate
CID 10751624
Methyl (+)-7-isojasmonate
CID 6427970
methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 12566815
methyl 2-[(1R,2R)-3-oxo-2-pent-2-enylcyclopentyl]acetate
CID 88353
Methyl dl-jasmonate
CID 6428089
Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-penten-1-yl-, methyl ester, (1R,2S)-rel-
CID 6450295
methyl (3aS,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate
CID 163040499
(Z)-Methyl jasmonate
CID 6430765

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aR)-6,6a-dimethyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate?
The IUPAC name of methyl (3aS,6aR)-6,6a-dimethyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate (CID 134922313) is methyl (3aS,6aR)-6,6a-dimethyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6aR)-6,6a-dimethyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aR)-6,6a-dimethyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate is COC(=O)[C@]12CC=C(C)[C@@]1(C)CC(=O)C2.
What is the InChIKey of methyl (3aS,6aR)-6,6a-dimethyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate?
The InChIKey is KHKPJHYKXIMYEM-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H16O3/c1-8-4-5-12(10(14)15-3)7-9(13)6-11(8,12)2/h4H,5-7H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of methyl (3aS,6aR)-6,6a-dimethyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate?
methyl (3aS,6aR)-6,6a-dimethyl-2-oxo-3,4-dihydro-1H-pentalene-3a-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 (3aS,6aR)-6,6a-dimethyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate is sourced from PubChem (CID 134922313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).