methyl (2S,5R)-2,4,5-triacetyloxy-6-(1,2-diacetyloxyethyl)oxane-2-carboxylate

C19H26O13 — CID 54271292

IUPACmethyl (2S,5R)-2,4,5-triacetyloxy-6-(1,2-diacetyloxyethyl)oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OC(C)=O)CC(OC(C)=O)[C@@H](OC(C)=O)C(C(COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C19H26O13/c1-9(20)27-8-15(29-11(3)22)17-16(30-12(4)23)14(28-10(2)21)7-19(32-17,18(25)26-6)31-13(5)24/h14-17H,7-8H2,1-6H3/t14?,15?,16-,17?,19-/m1/s1
InChIKeyRKHXURDVRUYZFB-NFBQGDNTSA-N
MW462.40 g/mol
LogP-0.43
Rot. Bonds8

About methyl (2S,5R)-2,4,5-triacetyloxy-6-(1,2-diacetyloxyethyl)oxane-2-carboxylate

methyl (2S,5R)-2,4,5-triacetyloxy-6-(1,2-diacetyloxyethyl)oxane-2-carboxylate (PubChem CID 54271292) has the molecular formula C19H26O13 and a molecular weight of 462.40 g/mol. Its IUPAC name is methyl (2S,5R)-2,4,5-triacetyloxy-6-(1,2-diacetyloxyethyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-2,4,5-triacetyloxy-6-(1,2-diacetyloxyethyl)oxane-2-carboxylate
PubChem CID54271292
Molecular FormulaC19H26O13
Molecular Weight462.40 g/mol
Exact Mass462.14
IUPAC Namemethyl (2S,5R)-2,4,5-triacetyloxy-6-(1,2-diacetyloxyethyl)oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OC(C)=O)CC(OC(C)=O)[C@@H](OC(C)=O)C(C(COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C19H26O13/c1-9(20)27-8-15(29-11(3)22)17-16(30-12(4)23)14(28-10(2)21)7-19(32-17,18(25)26-6)31-13(5)24/h14-17H,7-8H2,1-6H3/t14?,15?,16-,17?,19-/m1/s1
InChIKeyRKHXURDVRUYZFB-NFBQGDNTSA-N
XLogP-0.43
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.40
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1,2,3,4-tetra-O-acetyl-beta-D-glucopyranuronate
CID 95087
octanoyl-beta-D-glucuronide
CID 127448
Methyl D-glucopyranuronate 1,2,3,4-tetraacetate
CID 11047049
3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid
CID 10869261
Poly(oligo)(3-deoxyglycero-galacto-nonulosonate)
CID 197508
Pestalrone B
CID 139583738
alpha-D-Galactopyranosiduronic acid, methyl methyl ester, triacetate
CID 142031
Kdo(a2-4)Kdo(a)-O-Pr
CID 72199994
alpha-D-Glucopyranuronic acid, methyl ester, tetraacetate
CID 226478
Methyl 2,3,4-tri-O-acetyl-B-D-glucuronic acid methyl ester
CID 11057163
beta-D-Glucopyranuronic acid, ethyl ester, tetraacetate
CID 90475825
(2S,3S,4S,5R,6R)-6-[1,3-di(decanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101894521

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-2,4,5-triacetyloxy-6-(1,2-diacetyloxyethyl)oxane-2-carboxylate?
The IUPAC name of methyl (2S,5R)-2,4,5-triacetyloxy-6-(1,2-diacetyloxyethyl)oxane-2-carboxylate (CID 54271292) is methyl (2S,5R)-2,4,5-triacetyloxy-6-(1,2-diacetyloxyethyl)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-2,4,5-triacetyloxy-6-(1,2-diacetyloxyethyl)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-2,4,5-triacetyloxy-6-(1,2-diacetyloxyethyl)oxane-2-carboxylate is COC(=O)[C@@]1(OC(C)=O)CC(OC(C)=O)[C@@H](OC(C)=O)C(C(COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2S,5R)-2,4,5-triacetyloxy-6-(1,2-diacetyloxyethyl)oxane-2-carboxylate?
The InChIKey is RKHXURDVRUYZFB-NFBQGDNTSA-N. The full InChI is InChI=1S/C19H26O13/c1-9(20)27-8-15(29-11(3)22)17-16(30-12(4)23)14(28-10(2)21)7-19(32-17,18(25)26-6)31-13(5)24/h14-17H,7-8H2,1-6H3/t14?,15?,16-,17?,19-/m1/s1.
What are the key properties of methyl (2S,5R)-2,4,5-triacetyloxy-6-(1,2-diacetyloxyethyl)oxane-2-carboxylate?
methyl (2S,5R)-2,4,5-triacetyloxy-6-(1,2-diacetyloxyethyl)oxane-2-carboxylate has a molecular weight of 462.40 g/mol, XLogP of -0.43, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-2,4,5-triacetyloxy-6-(1,2-diacetyloxyethyl)oxane-2-carboxylate is sourced from PubChem (CID 54271292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).