[4,5-diacetyloxy-6-methoxy-2-(methylaminomethyl)oxan-3-yl] acetate

C14H23NO8 — CID 147641318

IUPAC[4,5-diacetyloxy-6-methoxy-2-(methylaminomethyl)oxan-3-yl] acetate
SMILESCNCC1OC(OC)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H23NO8/c1-7(16)20-11-10(6-15-4)23-14(19-5)13(22-9(3)18)12(11)21-8(2)17/h10-15H,6H2,1-5H3
InChIKeyGHQXWQXKZGDLRP-UHFFFAOYSA-N
MW333.34 g/mol
LogP-0.63
Rot. Bonds6

About [4,5-diacetyloxy-6-methoxy-2-(methylaminomethyl)oxan-3-yl] acetate

[4,5-diacetyloxy-6-methoxy-2-(methylaminomethyl)oxan-3-yl] acetate (PubChem CID 147641318) has the molecular formula C14H23NO8 and a molecular weight of 333.34 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-methoxy-2-(methylaminomethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-methoxy-2-(methylaminomethyl)oxan-3-yl] acetate
PubChem CID147641318
Molecular FormulaC14H23NO8
Molecular Weight333.34 g/mol
Exact Mass333.14
IUPAC Name[4,5-diacetyloxy-6-methoxy-2-(methylaminomethyl)oxan-3-yl] acetate
SMILESCNCC1OC(OC)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H23NO8/c1-7(16)20-11-10(6-15-4)23-14(19-5)13(22-9(3)18)12(11)21-8(2)17/h10-15H,6H2,1-5H3
InChIKeyGHQXWQXKZGDLRP-UHFFFAOYSA-N
XLogP-0.63
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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
(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate
CID 54172413
[(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate
CID 90911922
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(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
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(3R,5S,6S)-4,5-diacetyloxy-2-[(cyclopentanecarbonylamino)methyl]-6-methoxyoxan-3-yl] acetate
CID 140500785
[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate
CID 102301482

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-methoxy-2-(methylaminomethyl)oxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-6-methoxy-2-(methylaminomethyl)oxan-3-yl] acetate (CID 147641318) is [4,5-diacetyloxy-6-methoxy-2-(methylaminomethyl)oxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-6-methoxy-2-(methylaminomethyl)oxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-6-methoxy-2-(methylaminomethyl)oxan-3-yl] acetate is CNCC1OC(OC)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-6-methoxy-2-(methylaminomethyl)oxan-3-yl] acetate?
The InChIKey is GHQXWQXKZGDLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO8/c1-7(16)20-11-10(6-15-4)23-14(19-5)13(22-9(3)18)12(11)21-8(2)17/h10-15H,6H2,1-5H3.
What are the key properties of [4,5-diacetyloxy-6-methoxy-2-(methylaminomethyl)oxan-3-yl] acetate?
[4,5-diacetyloxy-6-methoxy-2-(methylaminomethyl)oxan-3-yl] acetate has a molecular weight of 333.34 g/mol, XLogP of -0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-6-methoxy-2-(methylaminomethyl)oxan-3-yl] acetate is sourced from PubChem (CID 147641318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).