[(2R,3R,4S,5R,6S)-4,6-diacetyloxy-5-ethoxy-2-(ethoxymethyl)oxan-3-yl] acetate

C16H26O9 — CID 91751762

IUPAC[(2R,3R,4S,5R,6S)-4,6-diacetyloxy-5-ethoxy-2-(ethoxymethyl)oxan-3-yl] acetate
SMILESCCOC[C@H]1O[C@@H](OC(C)=O)[C@H](OCC)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H26O9/c1-6-20-8-12-13(22-9(3)17)14(23-10(4)18)15(21-7-2)16(25-12)24-11(5)19/h12-16H,6-8H2,1-5H3/t12-,13-,14+,15-,16-/m1/s1
InChIKeyWKVJSZHXTSWCOJ-IBEHDNSVSA-N
MW362.38 g/mol
LogP0.58
Rot. Bonds8

About [(2R,3R,4S,5R,6S)-4,6-diacetyloxy-5-ethoxy-2-(ethoxymethyl)oxan-3-yl] acetate

[(2R,3R,4S,5R,6S)-4,6-diacetyloxy-5-ethoxy-2-(ethoxymethyl)oxan-3-yl] acetate (PubChem CID 91751762) has the molecular formula C16H26O9 and a molecular weight of 362.38 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,6-diacetyloxy-5-ethoxy-2-(ethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,6-diacetyloxy-5-ethoxy-2-(ethoxymethyl)oxan-3-yl] acetate
PubChem CID91751762
Molecular FormulaC16H26O9
Molecular Weight362.38 g/mol
Exact Mass362.16
IUPAC Name[(2R,3R,4S,5R,6S)-4,6-diacetyloxy-5-ethoxy-2-(ethoxymethyl)oxan-3-yl] acetate
SMILESCCOC[C@H]1O[C@@H](OC(C)=O)[C@H](OCC)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H26O9/c1-6-20-8-12-13(22-9(3)17)14(23-10(4)18)15(21-7-2)16(25-12)24-11(5)19/h12-16H,6-8H2,1-5H3/t12-,13-,14+,15-,16-/m1/s1
InChIKeyWKVJSZHXTSWCOJ-IBEHDNSVSA-N
XLogP0.58
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 91751777
[(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 131709256
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 14313006
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 54493907
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 162998935
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate
CID 54088551
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,6-diacetyloxy-5-ethoxy-2-(ethoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,6-diacetyloxy-5-ethoxy-2-(ethoxymethyl)oxan-3-yl] acetate (CID 91751762) is [(2R,3R,4S,5R,6S)-4,6-diacetyloxy-5-ethoxy-2-(ethoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,6-diacetyloxy-5-ethoxy-2-(ethoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,6-diacetyloxy-5-ethoxy-2-(ethoxymethyl)oxan-3-yl] acetate is CCOC[C@H]1O[C@@H](OC(C)=O)[C@H](OCC)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,6-diacetyloxy-5-ethoxy-2-(ethoxymethyl)oxan-3-yl] acetate?
The InChIKey is WKVJSZHXTSWCOJ-IBEHDNSVSA-N. The full InChI is InChI=1S/C16H26O9/c1-6-20-8-12-13(22-9(3)17)14(23-10(4)18)15(21-7-2)16(25-12)24-11(5)19/h12-16H,6-8H2,1-5H3/t12-,13-,14+,15-,16-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,6-diacetyloxy-5-ethoxy-2-(ethoxymethyl)oxan-3-yl] acetate?
[(2R,3R,4S,5R,6S)-4,6-diacetyloxy-5-ethoxy-2-(ethoxymethyl)oxan-3-yl] acetate has a molecular weight of 362.38 g/mol, XLogP of 0.58, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,6-diacetyloxy-5-ethoxy-2-(ethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 91751762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).