methyl (2R,5R)-5-acetyl-2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate

C22H30O14 — CID 54312882

IUPACmethyl (2R,5R)-5-acetyl-2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
SMILESCOC(=O)[C@]1(OC(C)=O)CC(OC(C)=O)[C@@H](C(C)=O)C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C22H30O14/c1-10(23)18-16(32-12(3)25)8-22(21(29)30-7,35-15(6)28)36-20(18)19(34-14(5)27)17(33-13(4)26)9-31-11(2)24/h16-20H,8-9H2,1-7H3/t16?,17?,18-,19?,20?,22+/m1/s1
InChIKeySMDAWZSJFJTFKT-OPKXQFBCSA-N
MW518.47 g/mol
LogP-0.23
Rot. Bonds10

About methyl (2R,5R)-5-acetyl-2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate

methyl (2R,5R)-5-acetyl-2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate (PubChem CID 54312882) has the molecular formula C22H30O14 and a molecular weight of 518.47 g/mol. Its IUPAC name is methyl (2R,5R)-5-acetyl-2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5R)-5-acetyl-2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
PubChem CID54312882
Molecular FormulaC22H30O14
Molecular Weight518.47 g/mol
Exact Mass518.16
IUPAC Namemethyl (2R,5R)-5-acetyl-2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
SMILESCOC(=O)[C@]1(OC(C)=O)CC(OC(C)=O)[C@@H](C(C)=O)C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C22H30O14/c1-10(23)18-16(32-12(3)25)8-22(21(29)30-7,35-15(6)28)36-20(18)19(34-14(5)27)17(33-13(4)26)9-31-11(2)24/h16-20H,8-9H2,1-7H3/t16?,17?,18-,19?,20?,22+/m1/s1
InChIKeySMDAWZSJFJTFKT-OPKXQFBCSA-N
XLogP-0.23
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.47
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl (2R,5R)-5-acetyl-2,4-diacetyloxy-6-(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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5R)-5-acetyl-2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The IUPAC name of methyl (2R,5R)-5-acetyl-2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate (CID 54312882) is methyl (2R,5R)-5-acetyl-2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,5R)-5-acetyl-2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The canonical SMILES for methyl (2R,5R)-5-acetyl-2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate is COC(=O)[C@]1(OC(C)=O)CC(OC(C)=O)[C@@H](C(C)=O)C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2R,5R)-5-acetyl-2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The InChIKey is SMDAWZSJFJTFKT-OPKXQFBCSA-N. The full InChI is InChI=1S/C22H30O14/c1-10(23)18-16(32-12(3)25)8-22(21(29)30-7,35-15(6)28)36-20(18)19(34-14(5)27)17(33-13(4)26)9-31-11(2)24/h16-20H,8-9H2,1-7H3/t16?,17?,18-,19?,20?,22+/m1/s1.
What are the key properties of methyl (2R,5R)-5-acetyl-2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
methyl (2R,5R)-5-acetyl-2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate has a molecular weight of 518.47 g/mol, XLogP of -0.23, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5R)-5-acetyl-2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate is sourced from PubChem (CID 54312882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).