methyl 2-[(3S,4S)-4-cyclohexyl-2-oxooxolan-3-yl]acetate

C13H20O4 — CID 11817304

IUPACmethyl 2-[(3S,4S)-4-cyclohexyl-2-oxooxolan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)OC[C@H]1C1CCCCC1
InChIInChI=1S/C13H20O4/c1-16-12(14)7-10-11(8-17-13(10)15)9-5-3-2-4-6-9/h9-11H,2-8H2,1H3/t10-,11-/m0/s1
InChIKeyBYKWBCXOYFWPMF-QWRGUYRKSA-N
MW240.30 g/mol
LogP1.92
Rot. Bonds3

About methyl 2-[(3S,4S)-4-cyclohexyl-2-oxooxolan-3-yl]acetate

methyl 2-[(3S,4S)-4-cyclohexyl-2-oxooxolan-3-yl]acetate (PubChem CID 11817304) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 2-[(3S,4S)-4-cyclohexyl-2-oxooxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S)-4-cyclohexyl-2-oxooxolan-3-yl]acetate
PubChem CID11817304
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl 2-[(3S,4S)-4-cyclohexyl-2-oxooxolan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)OC[C@H]1C1CCCCC1
InChIInChI=1S/C13H20O4/c1-16-12(14)7-10-11(8-17-13(10)15)9-5-3-2-4-6-9/h9-11H,2-8H2,1H3/t10-,11-/m0/s1
InChIKeyBYKWBCXOYFWPMF-QWRGUYRKSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S)-4-cyclohexyl-2-oxooxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4S)-4-cyclohexyl-2-oxooxolan-3-yl]acetate (CID 11817304) is methyl 2-[(3S,4S)-4-cyclohexyl-2-oxooxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4S)-4-cyclohexyl-2-oxooxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4S)-4-cyclohexyl-2-oxooxolan-3-yl]acetate is COC(=O)C[C@@H]1C(=O)OC[C@H]1C1CCCCC1.
What is the InChIKey of methyl 2-[(3S,4S)-4-cyclohexyl-2-oxooxolan-3-yl]acetate?
The InChIKey is BYKWBCXOYFWPMF-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H20O4/c1-16-12(14)7-10-11(8-17-13(10)15)9-5-3-2-4-6-9/h9-11H,2-8H2,1H3/t10-,11-/m0/s1.
What are the key properties of methyl 2-[(3S,4S)-4-cyclohexyl-2-oxooxolan-3-yl]acetate?
methyl 2-[(3S,4S)-4-cyclohexyl-2-oxooxolan-3-yl]acetate has a molecular weight of 240.30 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4S)-4-cyclohexyl-2-oxooxolan-3-yl]acetate is sourced from PubChem (CID 11817304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).