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

C18H26O11 — CID 100980847

IUPACmethyl 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
SMILESCOC(=O)CC[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/C18H26O11/c1-9(19)25-8-14-17(27-11(3)21)18(28-12(4)22)16(26-10(2)20)13(29-14)6-7-15(23)24-5/h13-14,16-18H,6-8H2,1-5H3/t13-,14-,16+,17+,18-/m1/s1
InChIKeyYGONZQILPVUJHN-UDCKQINGSA-N
MW418.40 g/mol
LogP0.07
Rot. Bonds8

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

methyl 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate (PubChem CID 100980847) has the molecular formula C18H26O11 and a molecular weight of 418.40 g/mol. Its IUPAC name is methyl 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
PubChem CID100980847
Molecular FormulaC18H26O11
Molecular Weight418.40 g/mol
Exact Mass418.15
IUPAC Namemethyl 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
SMILESCOC(=O)CC[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/C18H26O11/c1-9(19)25-8-14-17(27-11(3)21)18(28-12(4)22)16(26-10(2)20)13(29-14)6-7-15(23)24-5/h13-14,16-18H,6-8H2,1-5H3/t13-,14-,16+,17+,18-/m1/s1
InChIKeyYGONZQILPVUJHN-UDCKQINGSA-N
XLogP0.07
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.40
LogP ≤ 50.07
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate?
The IUPAC name of methyl 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate (CID 100980847) is methyl 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate is COC(=O)CC[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 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate?
The InChIKey is YGONZQILPVUJHN-UDCKQINGSA-N. The full InChI is InChI=1S/C18H26O11/c1-9(19)25-8-14-17(27-11(3)21)18(28-12(4)22)16(26-10(2)20)13(29-14)6-7-15(23)24-5/h13-14,16-18H,6-8H2,1-5H3/t13-,14-,16+,17+,18-/m1/s1.
What are the key properties of methyl 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate?
methyl 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate has a molecular weight of 418.40 g/mol, XLogP of 0.07, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate is sourced from PubChem (CID 100980847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).