ethyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-benzamido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C28H35NO14 — CID 102062313

IUPACethyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-benzamido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCCOC(=O)[C@@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(=O)c2ccccc2)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C28H35NO14/c1-7-37-27(36)28(42-19(6)34)13-21(39-16(3)31)23(29-26(35)20-11-9-8-10-12-20)25(43-28)24(41-18(5)33)22(40-17(4)32)14-38-15(2)30/h8-12,21-25H,7,13-14H2,1-6H3,(H,29,35)/t21-,22+,23+,24+,25+,28+/m0/s1
InChIKeyXXYCJVCXYOKRIH-KGLBKLLTSA-N
MW609.58 g/mol
LogP0.75
Rot. Bonds12

About ethyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-benzamido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

ethyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-benzamido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 102062313) has the molecular formula C28H35NO14 and a molecular weight of 609.58 g/mol. Its IUPAC name is ethyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-benzamido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-benzamido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID102062313
Molecular FormulaC28H35NO14
Molecular Weight609.58 g/mol
Exact Mass609.21
IUPAC Nameethyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-benzamido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCCOC(=O)[C@@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(=O)c2ccccc2)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C28H35NO14/c1-7-37-27(36)28(42-19(6)34)13-21(39-16(3)31)23(29-26(35)20-11-9-8-10-12-20)25(43-28)24(41-18(5)33)22(40-17(4)32)14-38-15(2)30/h8-12,21-25H,7,13-14H2,1-6H3,(H,29,35)/t21-,22+,23+,24+,25+,28+/m0/s1
InChIKeyXXYCJVCXYOKRIH-KGLBKLLTSA-N
XLogP0.75
TPSA196.13 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.58
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-benzamido-6-[(1S,2R)-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 ethyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-benzamido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of ethyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-benzamido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 102062313) is ethyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-benzamido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-benzamido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for ethyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-benzamido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is CCOC(=O)[C@@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(=O)c2ccccc2)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of ethyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-benzamido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is XXYCJVCXYOKRIH-KGLBKLLTSA-N. The full InChI is InChI=1S/C28H35NO14/c1-7-37-27(36)28(42-19(6)34)13-21(39-16(3)31)23(29-26(35)20-11-9-8-10-12-20)25(43-28)24(41-18(5)33)22(40-17(4)32)14-38-15(2)30/h8-12,21-25H,7,13-14H2,1-6H3,(H,29,35)/t21-,22+,23+,24+,25+,28+/m0/s1.
What are the key properties of ethyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-benzamido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
ethyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-benzamido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 609.58 g/mol, XLogP of 0.75, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-benzamido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 102062313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).