methyl (2S,4R,5S,6S)-2,4,5-triacetyloxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C22H30O15 — CID 23249913

IUPACmethyl (2S,4R,5S,6S)-2,4,5-triacetyloxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OC(C)=O)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C22H30O15/c1-10(23)31-9-17(33-12(3)25)19(35-14(5)27)20-18(34-13(4)26)16(32-11(2)24)8-22(37-20,21(29)30-7)36-15(6)28/h16-20H,8-9H2,1-7H3/t16-,17+,18+,19+,20+,22-/m1/s1
InChIKeyCDJOMBIWROBESK-AGMHDLFCSA-N
MW534.47 g/mol
LogP-0.50
Rot. Bonds10

About methyl (2S,4R,5S,6S)-2,4,5-triacetyloxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,4R,5S,6S)-2,4,5-triacetyloxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 23249913) has the molecular formula C22H30O15 and a molecular weight of 534.47 g/mol. Its IUPAC name is methyl (2S,4R,5S,6S)-2,4,5-triacetyloxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5S,6S)-2,4,5-triacetyloxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID23249913
Molecular FormulaC22H30O15
Molecular Weight534.47 g/mol
Exact Mass534.16
IUPAC Namemethyl (2S,4R,5S,6S)-2,4,5-triacetyloxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OC(C)=O)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C22H30O15/c1-10(23)31-9-17(33-12(3)25)19(35-14(5)27)20-18(34-13(4)26)16(32-11(2)24)8-22(37-20,21(29)30-7)36-15(6)28/h16-20H,8-9H2,1-7H3/t16-,17+,18+,19+,20+,22-/m1/s1
InChIKeyCDJOMBIWROBESK-AGMHDLFCSA-N
XLogP-0.50
TPSA193.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.47
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl (2S,4R,5S,6S)-2,4,5-triacetyloxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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,4R,5S,6S)-2,4,5-triacetyloxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,4R,5S,6S)-2,4,5-triacetyloxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 23249913) is methyl (2S,4R,5S,6S)-2,4,5-triacetyloxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5S,6S)-2,4,5-triacetyloxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5S,6S)-2,4,5-triacetyloxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(OC(C)=O)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2S,4R,5S,6S)-2,4,5-triacetyloxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is CDJOMBIWROBESK-AGMHDLFCSA-N. The full InChI is InChI=1S/C22H30O15/c1-10(23)31-9-17(33-12(3)25)19(35-14(5)27)20-18(34-13(4)26)16(32-11(2)24)8-22(37-20,21(29)30-7)36-15(6)28/h16-20H,8-9H2,1-7H3/t16-,17+,18+,19+,20+,22-/m1/s1.
What are the key properties of methyl (2S,4R,5S,6S)-2,4,5-triacetyloxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2S,4R,5S,6S)-2,4,5-triacetyloxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 534.47 g/mol, XLogP of -0.50, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,5S,6S)-2,4,5-triacetyloxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 23249913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).