methyl 2-methyl-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate

C19H28O11 — CID 10961008

IUPACmethyl 2-methyl-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
SMILESCOC(=O)C(C)(C)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H28O11/c1-9(20)26-8-13-14(27-10(2)21)15(28-11(3)22)16(29-12(4)23)17(30-13)19(5,6)18(24)25-7/h13-17H,8H2,1-7H3/t13-,14-,15+,16-,17-/m1/s1
InChIKeyOIEPZWWMCDFHOV-NQNKBUKLSA-N
MW432.42 g/mol
LogP0.31
Rot. Bonds7

About methyl 2-methyl-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate

methyl 2-methyl-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate (PubChem CID 10961008) has the molecular formula C19H28O11 and a molecular weight of 432.42 g/mol. Its IUPAC name is methyl 2-methyl-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
PubChem CID10961008
Molecular FormulaC19H28O11
Molecular Weight432.42 g/mol
Exact Mass432.16
IUPAC Namemethyl 2-methyl-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
SMILESCOC(=O)C(C)(C)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H28O11/c1-9(20)26-8-13-14(27-10(2)21)15(28-11(3)22)16(29-12(4)23)17(30-13)19(5,6)18(24)25-7/h13-17H,8H2,1-7H3/t13-,14-,15+,16-,17-/m1/s1
InChIKeyOIEPZWWMCDFHOV-NQNKBUKLSA-N
XLogP0.31
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.42
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
CID 11761554
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]methyl acetate
CID 24750371
methyl 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
CID 100980847
ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate
CID 118053820
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(2-oxoethyl)oxan-2-yl]methyl acetate
CID 11003269
triethyl 2-[(2S)-3,3-dimethyl-6-oxooxan-2-yl]ethane-1,1,1-tricarboxylate
CID 10809282
ethyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate
CID 24897132
ethyl (2R)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]butanoate
CID 24897133
2,2-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decanoic acid
CID 90907476
ethyl (2S)-2-cyano-2-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate
CID 101855108
tert-butyl (2R)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
CID 101855109
ethyl (2R)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
CID 101855110

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate?
The IUPAC name of methyl 2-methyl-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate (CID 10961008) is methyl 2-methyl-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate?
The canonical SMILES for methyl 2-methyl-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate is COC(=O)C(C)(C)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of methyl 2-methyl-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate?
The InChIKey is OIEPZWWMCDFHOV-NQNKBUKLSA-N. The full InChI is InChI=1S/C19H28O11/c1-9(20)26-8-13-14(27-10(2)21)15(28-11(3)22)16(29-12(4)23)17(30-13)19(5,6)18(24)25-7/h13-17H,8H2,1-7H3/t13-,14-,15+,16-,17-/m1/s1.
What are the key properties of methyl 2-methyl-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate?
methyl 2-methyl-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate has a molecular weight of 432.42 g/mol, XLogP of 0.31, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate is sourced from PubChem (CID 10961008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).