(4S,5R)-4-ethoxy-5-(ethoxymethyl)oxolan-2-one

C9H16O4 — CID 101002963

IUPAC(4S,5R)-4-ethoxy-5-(ethoxymethyl)oxolan-2-one
SMILESCCOC[C@H]1OC(=O)C[C@@H]1OCC
InChIInChI=1S/C9H16O4/c1-3-11-6-8-7(12-4-2)5-9(10)13-8/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyNVFCTEWHWHXMCX-JGVFFNPUSA-N
MW188.22 g/mol
LogP0.74
Rot. Bonds5

About (4S,5R)-4-ethoxy-5-(ethoxymethyl)oxolan-2-one

(4S,5R)-4-ethoxy-5-(ethoxymethyl)oxolan-2-one (PubChem CID 101002963) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (4S,5R)-4-ethoxy-5-(ethoxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-ethoxy-5-(ethoxymethyl)oxolan-2-one
PubChem CID101002963
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(4S,5R)-4-ethoxy-5-(ethoxymethyl)oxolan-2-one
SMILESCCOC[C@H]1OC(=O)C[C@@H]1OCC
InChIInChI=1S/C9H16O4/c1-3-11-6-8-7(12-4-2)5-9(10)13-8/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyNVFCTEWHWHXMCX-JGVFFNPUSA-N
XLogP0.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-ethoxy-5-(ethoxymethyl)oxolan-2-one?
The IUPAC name of (4S,5R)-4-ethoxy-5-(ethoxymethyl)oxolan-2-one (CID 101002963) is (4S,5R)-4-ethoxy-5-(ethoxymethyl)oxolan-2-one.
What is the SMILES notation for (4S,5R)-4-ethoxy-5-(ethoxymethyl)oxolan-2-one?
The canonical SMILES for (4S,5R)-4-ethoxy-5-(ethoxymethyl)oxolan-2-one is CCOC[C@H]1OC(=O)C[C@@H]1OCC.
What is the InChIKey of (4S,5R)-4-ethoxy-5-(ethoxymethyl)oxolan-2-one?
The InChIKey is NVFCTEWHWHXMCX-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-11-6-8-7(12-4-2)5-9(10)13-8/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (4S,5R)-4-ethoxy-5-(ethoxymethyl)oxolan-2-one?
(4S,5R)-4-ethoxy-5-(ethoxymethyl)oxolan-2-one has a molecular weight of 188.22 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-ethoxy-5-(ethoxymethyl)oxolan-2-one is sourced from PubChem (CID 101002963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).