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

C11H16O4 — CID 10465776

IUPACmethyl 2-[(1R,3aR,6aS)-1-hydroxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate
SMILESCOC(=O)C[C@]12CC[C@@H](O)[C@H]1CCC2=O
InChIInChI=1S/C11H16O4/c1-15-10(14)6-11-5-4-8(12)7(11)2-3-9(11)13/h7-8,12H,2-6H2,1H3/t7-,8-,11-/m1/s1
InChIKeyPPPUZTHTGPMBIB-SOCHQFKDSA-N
MW212.24 g/mol
LogP0.67
Rot. Bonds2

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

methyl 2-[(1R,3aR,6aS)-1-hydroxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate (PubChem CID 10465776) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl 2-[(1R,3aR,6aS)-1-hydroxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3aR,6aS)-1-hydroxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate
PubChem CID10465776
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl 2-[(1R,3aR,6aS)-1-hydroxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate
SMILESCOC(=O)C[C@]12CC[C@@H](O)[C@H]1CCC2=O
InChIInChI=1S/C11H16O4/c1-15-10(14)6-11-5-4-8(12)7(11)2-3-9(11)13/h7-8,12H,2-6H2,1H3/t7-,8-,11-/m1/s1
InChIKeyPPPUZTHTGPMBIB-SOCHQFKDSA-N
XLogP0.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

Methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate
CID 3766168
methyl (1R,2R,5R,6R,8R,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate
CID 139089667
methyl 7-(3a-methyl-2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-4-yl)-7-hydroxyheptanoate
CID 289608
methyl 2-[(1R,2R,3R)-3-hydroxy-2-pentylcyclopentyl]acetate
CID 1760737
methyl 2-[(1R,2R,3S)-3-hydroxy-2-pentylcyclopentyl]acetate
CID 7001548
methyl 2-[(1R,3aR,6aS)-1-methoxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate
CID 10242806
methyl 2-[(1R,2S,3S)-3-hydroxy-2-pentylcyclopentyl]acetate
CID 11872416
methyl (+)-(1R,2S,3R)-3-hydroxy-2-pentyl-1-cyclopentaneacetate
CID 7075801
methyl (-)-(1S,2R,3S)-3-hydroxy-2-pentyl-1-cyclopentane acetate
CID 11872415
6-Acetoxy-2-carboxybicyclo[3,3,0]octane
CID 13241001
6-Hydroxy-2-methoxycarbonylbicyclo[3,3,0]octane
CID 13241003
methyl 2-[(1R,2R)-3-hydroxy-2-pentylcyclopentyl]acetate
CID 24886482

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3aR,6aS)-1-hydroxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate?
The IUPAC name of methyl 2-[(1R,3aR,6aS)-1-hydroxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate (CID 10465776) is methyl 2-[(1R,3aR,6aS)-1-hydroxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,3aR,6aS)-1-hydroxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate?
The canonical SMILES for methyl 2-[(1R,3aR,6aS)-1-hydroxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate is COC(=O)C[C@]12CC[C@@H](O)[C@H]1CCC2=O.
What is the InChIKey of methyl 2-[(1R,3aR,6aS)-1-hydroxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate?
The InChIKey is PPPUZTHTGPMBIB-SOCHQFKDSA-N. The full InChI is InChI=1S/C11H16O4/c1-15-10(14)6-11-5-4-8(12)7(11)2-3-9(11)13/h7-8,12H,2-6H2,1H3/t7-,8-,11-/m1/s1.
What are the key properties of methyl 2-[(1R,3aR,6aS)-1-hydroxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate?
methyl 2-[(1R,3aR,6aS)-1-hydroxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate has a molecular weight of 212.24 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3aR,6aS)-1-hydroxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate is sourced from PubChem (CID 10465776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).