[(2S,3R,4S,6S)-6-acetyloxy-2,3-dimethyloxan-4-yl] acetate;[(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate

C20H32O8 — CID 159458927

IUPAC[(2S,3R,4S,6S)-6-acetyloxy-2,3-dimethyloxan-4-yl] acetate;[(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESCC(=O)O[C@H]1C=CO[C@@H](C)[C@H]1C.CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@H](C)[C@H](C)O1
InChIInChI=1S/C11H18O5.C9H14O3/c1-6-7(2)14-11(16-9(4)13)5-10(6)15-8(3)12;1-6-7(2)11-5-4-9(6)12-8(3)10/h6-7,10-11H,5H2,1-4H3;4-7,9H,1-3H3/t6-,7+,10+,11+;6-,7+,9+/m11/s1
InChIKeyLUILDMDREURLIJ-JLLISFOMSA-N
MW400.47 g/mol
LogP2.74
Rot. Bonds3

About [(2S,3R,4S,6S)-6-acetyloxy-2,3-dimethyloxan-4-yl] acetate;[(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate

[(2S,3R,4S,6S)-6-acetyloxy-2,3-dimethyloxan-4-yl] acetate;[(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate (PubChem CID 159458927) has the molecular formula C20H32O8 and a molecular weight of 400.47 g/mol. Its IUPAC name is [(2S,3R,4S,6S)-6-acetyloxy-2,3-dimethyloxan-4-yl] acetate;[(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,6S)-6-acetyloxy-2,3-dimethyloxan-4-yl] acetate;[(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate
PubChem CID159458927
Molecular FormulaC20H32O8
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Name[(2S,3R,4S,6S)-6-acetyloxy-2,3-dimethyloxan-4-yl] acetate;[(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate
SMILESCC(=O)O[C@H]1C=CO[C@@H](C)[C@H]1C.CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@H](C)[C@H](C)O1
InChIInChI=1S/C11H18O5.C9H14O3/c1-6-7(2)14-11(16-9(4)13)5-10(6)15-8(3)12;1-6-7(2)11-5-4-9(6)12-8(3)10/h6-7,10-11H,5H2,1-4H3;4-7,9H,1-3H3/t6-,7+,10+,11+;6-,7+,9+/m11/s1
InChIKeyLUILDMDREURLIJ-JLLISFOMSA-N
XLogP2.74
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,6S)-6-acetyloxy-2,3-dimethyloxan-4-yl] acetate;[(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate with MolForge

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Related Compounds

Lactal Hexaacetate
CID 2734746
Hexa-O-acetylmaltal
CID 2734747
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl]methyl acetate
CID 11439341
[(2S,3S,4R,5S)-5-methoxy-1-(methoxymethoxy)-2,4-dimethylhept-6-en-3-yl] acetate
CID 23635076
(4,5-Diacetyloxy-6-methoxy-3-prop-2-enyloxan-2-yl)methyl acetate
CID 72962004
[(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 134883139
[(2R,3S,4R)-4-acetyloxy-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 134974785
[(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 134974786
[(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 134974787
[(2R,3R,4S)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 134974788
[(2R,3S,4R)-4-acetyloxy-3-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3-methyl-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 134974789
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-cyclohexylbuta-2,3-dienoxy)oxan-2-yl]methyl acetate
CID 168303619

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6S)-6-acetyloxy-2,3-dimethyloxan-4-yl] acetate;[(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,6S)-6-acetyloxy-2,3-dimethyloxan-4-yl] acetate;[(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate (CID 159458927) is [(2S,3R,4S,6S)-6-acetyloxy-2,3-dimethyloxan-4-yl] acetate;[(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,6S)-6-acetyloxy-2,3-dimethyloxan-4-yl] acetate;[(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,6S)-6-acetyloxy-2,3-dimethyloxan-4-yl] acetate;[(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate is CC(=O)O[C@H]1C=CO[C@@H](C)[C@H]1C.CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@H](C)[C@H](C)O1.
What is the InChIKey of [(2S,3R,4S,6S)-6-acetyloxy-2,3-dimethyloxan-4-yl] acetate;[(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate?
The InChIKey is LUILDMDREURLIJ-JLLISFOMSA-N. The full InChI is InChI=1S/C11H18O5.C9H14O3/c1-6-7(2)14-11(16-9(4)13)5-10(6)15-8(3)12;1-6-7(2)11-5-4-9(6)12-8(3)10/h6-7,10-11H,5H2,1-4H3;4-7,9H,1-3H3/t6-,7+,10+,11+;6-,7+,9+/m11/s1.
What are the key properties of [(2S,3R,4S,6S)-6-acetyloxy-2,3-dimethyloxan-4-yl] acetate;[(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate?
[(2S,3R,4S,6S)-6-acetyloxy-2,3-dimethyloxan-4-yl] acetate;[(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate has a molecular weight of 400.47 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,6S)-6-acetyloxy-2,3-dimethyloxan-4-yl] acetate;[(2S,3R,4S)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-yl] acetate is sourced from PubChem (CID 159458927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).