[2,3-diacetyloxy-3-(4-acetyloxy-3,6,6-trimethyloxan-2-yl)propyl] acetate

C19H30O9 — CID 91294861

IUPAC[2,3-diacetyloxy-3-(4-acetyloxy-3,6,6-trimethyloxan-2-yl)propyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C1OC(C)(C)CC(OC(C)=O)C1C
InChIInChI=1S/C19H30O9/c1-10-15(25-12(3)21)8-19(6,7)28-17(10)18(27-14(5)23)16(26-13(4)22)9-24-11(2)20/h10,15-18H,8-9H2,1-7H3
InChIKeyGWASLVLMWQFKEQ-UHFFFAOYSA-N
MW402.44 g/mol
LogP1.55
Rot. Bonds7

About [2,3-diacetyloxy-3-(4-acetyloxy-3,6,6-trimethyloxan-2-yl)propyl] acetate

[2,3-diacetyloxy-3-(4-acetyloxy-3,6,6-trimethyloxan-2-yl)propyl] acetate (PubChem CID 91294861) has the molecular formula C19H30O9 and a molecular weight of 402.44 g/mol. Its IUPAC name is [2,3-diacetyloxy-3-(4-acetyloxy-3,6,6-trimethyloxan-2-yl)propyl] acetate.

Molecular Properties

Compound Name[2,3-diacetyloxy-3-(4-acetyloxy-3,6,6-trimethyloxan-2-yl)propyl] acetate
PubChem CID91294861
Molecular FormulaC19H30O9
Molecular Weight402.44 g/mol
Exact Mass402.19
IUPAC Name[2,3-diacetyloxy-3-(4-acetyloxy-3,6,6-trimethyloxan-2-yl)propyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C1OC(C)(C)CC(OC(C)=O)C1C
InChIInChI=1S/C19H30O9/c1-10-15(25-12(3)21)8-19(6,7)28-17(10)18(27-14(5)23)16(26-13(4)22)9-24-11(2)20/h10,15-18H,8-9H2,1-7H3
InChIKeyGWASLVLMWQFKEQ-UHFFFAOYSA-N
XLogP1.55
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 51.55
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

[(3S,4S,5R,6R)-3,4,5-triacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-2-yl]methyl acetate
CID 11058920
3,7,11,15-Tetramethylhexadecane-1,2,3-triol triacetate
CID 101588518
[3,4,5-Triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
CID 58743771
[(3R,6S)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]methyl acetate
CID 135018399
[(2R)-4,5,6-triacetyloxy-2-fluoro-7-methoxy-3-methyloctyl] acetate
CID 166912396
[(2S)-2-acetyloxy-3-[(3S)-4-acetyloxy-5-fluoro-3-methyloxan-2-yl]propyl] acetate
CID 173935624
[(2S,3R,4S,6S)-3-acetyloxy-6-ethoxy-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
CID 21592707
[(2R)-2-[(3S,4R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]-2-hydroxyethyl] acetate
CID 46189710
[(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate
CID 91063704
[(2R)-2-acetyloxy-2-[(1S,3R,4S,5S)-4,5-diacetyloxy-1-methyl-2,7-dioxabicyclo[3.2.1]octan-3-yl]ethyl] acetate
CID 101261914
[(2S,3R,4S,6R)-3-acetyloxy-6-ethoxy-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
CID 101344740
[(1S,3R,4S,7R,10R)-4,10-diacetyloxy-1,9,9-trimethyl-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl acetate
CID 102511853

Frequently Asked Questions

What is the IUPAC name of [2,3-diacetyloxy-3-(4-acetyloxy-3,6,6-trimethyloxan-2-yl)propyl] acetate?
The IUPAC name of [2,3-diacetyloxy-3-(4-acetyloxy-3,6,6-trimethyloxan-2-yl)propyl] acetate (CID 91294861) is [2,3-diacetyloxy-3-(4-acetyloxy-3,6,6-trimethyloxan-2-yl)propyl] acetate.
What is the SMILES notation for [2,3-diacetyloxy-3-(4-acetyloxy-3,6,6-trimethyloxan-2-yl)propyl] acetate?
The canonical SMILES for [2,3-diacetyloxy-3-(4-acetyloxy-3,6,6-trimethyloxan-2-yl)propyl] acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C1OC(C)(C)CC(OC(C)=O)C1C.
What is the InChIKey of [2,3-diacetyloxy-3-(4-acetyloxy-3,6,6-trimethyloxan-2-yl)propyl] acetate?
The InChIKey is GWASLVLMWQFKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O9/c1-10-15(25-12(3)21)8-19(6,7)28-17(10)18(27-14(5)23)16(26-13(4)22)9-24-11(2)20/h10,15-18H,8-9H2,1-7H3.
What are the key properties of [2,3-diacetyloxy-3-(4-acetyloxy-3,6,6-trimethyloxan-2-yl)propyl] acetate?
[2,3-diacetyloxy-3-(4-acetyloxy-3,6,6-trimethyloxan-2-yl)propyl] acetate has a molecular weight of 402.44 g/mol, XLogP of 1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-diacetyloxy-3-(4-acetyloxy-3,6,6-trimethyloxan-2-yl)propyl] acetate is sourced from PubChem (CID 91294861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).