[(3R,4S)-4-(cyclohexylmethyl)-2,5-dioxooxolan-3-yl] acetate

C13H18O5 — CID 15712429

IUPAC[(3R,4S)-4-(cyclohexylmethyl)-2,5-dioxooxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)OC(=O)[C@H]1CC1CCCCC1
InChIInChI=1S/C13H18O5/c1-8(14)17-11-10(12(15)18-13(11)16)7-9-5-3-2-4-6-9/h9-11H,2-7H2,1H3/t10-,11+/m0/s1
InChIKeyKAPRSGOPOVIDTB-WDEREUQCSA-N
MW254.28 g/mol
LogP1.59
Rot. Bonds3

About [(3R,4S)-4-(cyclohexylmethyl)-2,5-dioxooxolan-3-yl] acetate

[(3R,4S)-4-(cyclohexylmethyl)-2,5-dioxooxolan-3-yl] acetate (PubChem CID 15712429) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is [(3R,4S)-4-(cyclohexylmethyl)-2,5-dioxooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-4-(cyclohexylmethyl)-2,5-dioxooxolan-3-yl] acetate
PubChem CID15712429
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name[(3R,4S)-4-(cyclohexylmethyl)-2,5-dioxooxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)OC(=O)[C@H]1CC1CCCCC1
InChIInChI=1S/C13H18O5/c1-8(14)17-11-10(12(15)18-13(11)16)7-9-5-3-2-4-6-9/h9-11H,2-7H2,1H3/t10-,11+/m0/s1
InChIKeyKAPRSGOPOVIDTB-WDEREUQCSA-N
XLogP1.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(cyclohexylmethyl)-2,5-dioxooxolan-3-yl] acetate?
The IUPAC name of [(3R,4S)-4-(cyclohexylmethyl)-2,5-dioxooxolan-3-yl] acetate (CID 15712429) is [(3R,4S)-4-(cyclohexylmethyl)-2,5-dioxooxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4S)-4-(cyclohexylmethyl)-2,5-dioxooxolan-3-yl] acetate?
The canonical SMILES for [(3R,4S)-4-(cyclohexylmethyl)-2,5-dioxooxolan-3-yl] acetate is CC(=O)O[C@H]1C(=O)OC(=O)[C@H]1CC1CCCCC1.
What is the InChIKey of [(3R,4S)-4-(cyclohexylmethyl)-2,5-dioxooxolan-3-yl] acetate?
The InChIKey is KAPRSGOPOVIDTB-WDEREUQCSA-N. The full InChI is InChI=1S/C13H18O5/c1-8(14)17-11-10(12(15)18-13(11)16)7-9-5-3-2-4-6-9/h9-11H,2-7H2,1H3/t10-,11+/m0/s1.
What are the key properties of [(3R,4S)-4-(cyclohexylmethyl)-2,5-dioxooxolan-3-yl] acetate?
[(3R,4S)-4-(cyclohexylmethyl)-2,5-dioxooxolan-3-yl] acetate has a molecular weight of 254.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(cyclohexylmethyl)-2,5-dioxooxolan-3-yl] acetate is sourced from PubChem (CID 15712429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).