methyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate

C19H30O10 — CID 15699251

IUPACmethyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate
SMILESCOC(=O)CCCCCO[C@@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C19H30O10/c1-12(20)26-11-16-19(28-14(3)22)15(27-13(2)21)10-18(29-16)25-9-7-5-6-8-17(23)24-4/h15-16,18-19H,5-11H2,1-4H3/t15-,16-,18+,19+/m1/s1
InChIKeyDLILCHDQKMIZFX-FPAYPSAMSA-N
MW418.44 g/mol
LogP1.28
Rot. Bonds11

About methyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate

methyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate (PubChem CID 15699251) has the molecular formula C19H30O10 and a molecular weight of 418.44 g/mol. Its IUPAC name is methyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate
PubChem CID15699251
Molecular FormulaC19H30O10
Molecular Weight418.44 g/mol
Exact Mass418.18
IUPAC Namemethyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate
SMILESCOC(=O)CCCCCO[C@@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C19H30O10/c1-12(20)26-11-16-19(28-14(3)22)15(27-13(2)21)10-18(29-16)25-9-7-5-6-8-17(23)24-4/h15-16,18-19H,5-11H2,1-4H3/t15-,16-,18+,19+/m1/s1
InChIKeyDLILCHDQKMIZFX-FPAYPSAMSA-N
XLogP1.28
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate with MolForge

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Related Compounds

[(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 100922214
[(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 155479284
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate
CID 177164033
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate
CID 11222514
2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate
CID 126615461
methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,4S,5S,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxynonanoate
CID 139671426
methyl 6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxyhexanoate
CID 75983292
[(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 126647911
methyl 6-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-phenylmethoxyoxan-2-yl]oxyhexanoate
CID 10744620

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate?
The IUPAC name of methyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate (CID 15699251) is methyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate is COC(=O)CCCCCO[C@@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of methyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate?
The InChIKey is DLILCHDQKMIZFX-FPAYPSAMSA-N. The full InChI is InChI=1S/C19H30O10/c1-12(20)26-11-16-19(28-14(3)22)15(27-13(2)21)10-18(29-16)25-9-7-5-6-8-17(23)24-4/h15-16,18-19H,5-11H2,1-4H3/t15-,16-,18+,19+/m1/s1.
What are the key properties of methyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate?
methyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate has a molecular weight of 418.44 g/mol, XLogP of 1.28, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate is sourced from PubChem (CID 15699251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).