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

C20H28O11 — CID 102115259

IUPACmethyl 3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]but-3-enoate
SMILESC=C(CC(=O)OC)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/C20H28O11/c1-10(8-17(25)26-6)7-15-18(28-12(3)22)20(30-14(5)24)19(29-13(4)23)16(31-15)9-27-11(2)21/h15-16,18-20H,1,7-9H2,2-6H3/t15-,16-,18+,19-,20-/m1/s1
InChIKeyQBZNTBNZTFVBEW-SCQOQHIRSA-N
MW444.43 g/mol
LogP0.62
Rot. Bonds9

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

methyl 3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]but-3-enoate (PubChem CID 102115259) has the molecular formula C20H28O11 and a molecular weight of 444.43 g/mol. Its IUPAC name is methyl 3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]but-3-enoate.

Molecular Properties

Compound Namemethyl 3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]but-3-enoate
PubChem CID102115259
Molecular FormulaC20H28O11
Molecular Weight444.43 g/mol
Exact Mass444.16
IUPAC Namemethyl 3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]but-3-enoate
SMILESC=C(CC(=O)OC)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/C20H28O11/c1-10(8-17(25)26-6)7-15-18(28-12(3)22)20(30-14(5)24)19(29-13(4)23)16(31-15)9-27-11(2)21/h15-16,18-20H,1,7-9H2,2-6H3/t15-,16-,18+,19-,20-/m1/s1
InChIKeyQBZNTBNZTFVBEW-SCQOQHIRSA-N
XLogP0.62
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]but-3-enoate?
The IUPAC name of methyl 3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]but-3-enoate (CID 102115259) is methyl 3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]but-3-enoate.
What is the SMILES notation for methyl 3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]but-3-enoate?
The canonical SMILES for methyl 3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]but-3-enoate is C=C(CC(=O)OC)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 3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]but-3-enoate?
The InChIKey is QBZNTBNZTFVBEW-SCQOQHIRSA-N. The full InChI is InChI=1S/C20H28O11/c1-10(8-17(25)26-6)7-15-18(28-12(3)22)20(30-14(5)24)19(29-13(4)23)16(31-15)9-27-11(2)21/h15-16,18-20H,1,7-9H2,2-6H3/t15-,16-,18+,19-,20-/m1/s1.
What are the key properties of methyl 3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]but-3-enoate?
methyl 3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]but-3-enoate has a molecular weight of 444.43 g/mol, XLogP of 0.62, 9 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,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]but-3-enoate is sourced from PubChem (CID 102115259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).