methyl 2-[(1S,4S)-4-(oxan-2-yloxy)-2-oxocyclopentyl]acetate

C13H20O5 — CID 23272600

IUPACmethyl 2-[(1S,4S)-4-(oxan-2-yloxy)-2-oxocyclopentyl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H](OC2CCCCO2)CC1=O
InChIInChI=1S/C13H20O5/c1-16-12(15)7-9-6-10(8-11(9)14)18-13-4-2-3-5-17-13/h9-10,13H,2-8H2,1H3/t9-,10-,13?/m0/s1
InChIKeyWOCRONBBSXIMSK-UCBNGSGESA-N
MW256.30 g/mol
LogP1.44
Rot. Bonds4

About methyl 2-[(1S,4S)-4-(oxan-2-yloxy)-2-oxocyclopentyl]acetate

methyl 2-[(1S,4S)-4-(oxan-2-yloxy)-2-oxocyclopentyl]acetate (PubChem CID 23272600) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 2-[(1S,4S)-4-(oxan-2-yloxy)-2-oxocyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,4S)-4-(oxan-2-yloxy)-2-oxocyclopentyl]acetate
PubChem CID23272600
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namemethyl 2-[(1S,4S)-4-(oxan-2-yloxy)-2-oxocyclopentyl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H](OC2CCCCO2)CC1=O
InChIInChI=1S/C13H20O5/c1-16-12(15)7-9-6-10(8-11(9)14)18-13-4-2-3-5-17-13/h9-10,13H,2-8H2,1H3/t9-,10-,13?/m0/s1
InChIKeyWOCRONBBSXIMSK-UCBNGSGESA-N
XLogP1.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,4S)-4-(oxan-2-yloxy)-2-oxocyclopentyl]acetate?
The IUPAC name of methyl 2-[(1S,4S)-4-(oxan-2-yloxy)-2-oxocyclopentyl]acetate (CID 23272600) is methyl 2-[(1S,4S)-4-(oxan-2-yloxy)-2-oxocyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1S,4S)-4-(oxan-2-yloxy)-2-oxocyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1S,4S)-4-(oxan-2-yloxy)-2-oxocyclopentyl]acetate is COC(=O)C[C@@H]1C[C@H](OC2CCCCO2)CC1=O.
What is the InChIKey of methyl 2-[(1S,4S)-4-(oxan-2-yloxy)-2-oxocyclopentyl]acetate?
The InChIKey is WOCRONBBSXIMSK-UCBNGSGESA-N. The full InChI is InChI=1S/C13H20O5/c1-16-12(15)7-9-6-10(8-11(9)14)18-13-4-2-3-5-17-13/h9-10,13H,2-8H2,1H3/t9-,10-,13?/m0/s1.
What are the key properties of methyl 2-[(1S,4S)-4-(oxan-2-yloxy)-2-oxocyclopentyl]acetate?
methyl 2-[(1S,4S)-4-(oxan-2-yloxy)-2-oxocyclopentyl]acetate has a molecular weight of 256.30 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,4S)-4-(oxan-2-yloxy)-2-oxocyclopentyl]acetate is sourced from PubChem (CID 23272600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).