methyl 2-[(1R,3aR,6aS)-1-methoxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate

C12H18O4 — CID 10242806

IUPACmethyl 2-[(1R,3aR,6aS)-1-methoxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate
SMILESCOC(=O)C[C@]12CC[C@@H](OC)[C@H]1CCC2=O
InChIInChI=1S/C12H18O4/c1-15-9-5-6-12(7-11(14)16-2)8(9)3-4-10(12)13/h8-9H,3-7H2,1-2H3/t8-,9-,12-/m1/s1
InChIKeyUFLSJAMGLOFCQG-KBVBSXBZSA-N
MW226.27 g/mol
LogP1.32
Rot. Bonds3

About methyl 2-[(1R,3aR,6aS)-1-methoxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate

methyl 2-[(1R,3aR,6aS)-1-methoxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate (PubChem CID 10242806) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 2-[(1R,3aR,6aS)-1-methoxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3aR,6aS)-1-methoxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate
PubChem CID10242806
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 2-[(1R,3aR,6aS)-1-methoxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate
SMILESCOC(=O)C[C@]12CC[C@@H](OC)[C@H]1CCC2=O
InChIInChI=1S/C12H18O4/c1-15-9-5-6-12(7-11(14)16-2)8(9)3-4-10(12)13/h8-9H,3-7H2,1-2H3/t8-,9-,12-/m1/s1
InChIKeyUFLSJAMGLOFCQG-KBVBSXBZSA-N
XLogP1.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(1R,3aR,6aS)-1-methoxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate with MolForge

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Related Compounds

methyl (1S,3R,3aR,6aS)-5-acetyl-1-acetyloxy-3,6,6-trimethyl-1,2,3,4,5,6a-hexahydropentalene-3a-carboxylate
CID 13874301
methyl 2-[(1R,3aR,6aS)-1-hydroxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate
CID 10465776
[(1S,2R,3aR,6S,6aR)-1-acetyloxy-6-methyl-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] acetate
CID 21678352
[(1R,2S,3aR,6S,6aR)-1-acetyloxy-6-methyl-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] acetate
CID 21678354
(1-ethyl-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl) acetate
CID 67249633
Methyl 5-ethoxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 169607963
methyl (2R,3aR)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate
CID 172142977
1-Methoxy-2-(2-methylpropyl)cyclopentane;methyl 2-[3-methoxy-2-(2-methylpropyl)cyclopentyl]propanoate
CID 174639840
methyl (2R)-2-hydroxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate
CID 177285103
methyl (2R,3aS)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate
CID 177285110
Methyl [3-(acetyloxy)-2,2,4-trimethylcyclopentyl]acetate
CID 262818
ethyl 2-[(1R,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-oxo-1,3,4,6-tetrahydropentalen-1-yl]acetate
CID 10378348

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3aR,6aS)-1-methoxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate?
The IUPAC name of methyl 2-[(1R,3aR,6aS)-1-methoxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate (CID 10242806) is methyl 2-[(1R,3aR,6aS)-1-methoxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,3aR,6aS)-1-methoxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate?
The canonical SMILES for methyl 2-[(1R,3aR,6aS)-1-methoxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate is COC(=O)C[C@]12CC[C@@H](OC)[C@H]1CCC2=O.
What is the InChIKey of methyl 2-[(1R,3aR,6aS)-1-methoxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate?
The InChIKey is UFLSJAMGLOFCQG-KBVBSXBZSA-N. The full InChI is InChI=1S/C12H18O4/c1-15-9-5-6-12(7-11(14)16-2)8(9)3-4-10(12)13/h8-9H,3-7H2,1-2H3/t8-,9-,12-/m1/s1.
What are the key properties of methyl 2-[(1R,3aR,6aS)-1-methoxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate?
methyl 2-[(1R,3aR,6aS)-1-methoxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate has a molecular weight of 226.27 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3aR,6aS)-1-methoxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate is sourced from PubChem (CID 10242806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).