(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate

C14H22O8 — CID 54172413

IUPAC(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate
SMILESCCC1OC(OC)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H22O8/c1-6-10-11(19-7(2)15)12(20-8(3)16)13(21-9(4)17)14(18-5)22-10/h10-14H,6H2,1-5H3
InChIKeyOVYJJVNUVWQHBH-UHFFFAOYSA-N
MW318.32 g/mol
LogP0.56
Rot. Bonds5

About (4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate

(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate (PubChem CID 54172413) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is (4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate.

Molecular Properties

Compound Name(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate
PubChem CID54172413
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate
SMILESCCC1OC(OC)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H22O8/c1-6-10-11(19-7(2)15)12(20-8(3)16)13(21-9(4)17)14(18-5)22-10/h10-14H,6H2,1-5H3
InChIKeyOVYJJVNUVWQHBH-UHFFFAOYSA-N
XLogP0.56
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
CID 10914184
[(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate
CID 90911922
[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate
CID 102301482
[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate
CID 10914962
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
[4,5-diacetyloxy-6-methoxy-2-(methylaminomethyl)oxan-3-yl] acetate
CID 147641318
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028

Frequently Asked Questions

What is the IUPAC name of (4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate?
The IUPAC name of (4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate (CID 54172413) is (4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate.
What is the SMILES notation for (4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate?
The canonical SMILES for (4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate is CCC1OC(OC)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate?
The InChIKey is OVYJJVNUVWQHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O8/c1-6-10-11(19-7(2)15)12(20-8(3)16)13(21-9(4)17)14(18-5)22-10/h10-14H,6H2,1-5H3.
What are the key properties of (4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate?
(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate has a molecular weight of 318.32 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate is sourced from PubChem (CID 54172413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).