methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(E,1R,2R)-1,2-diacetyloxy-5-methoxy-5-oxopent-3-enyl]-2-methoxyoxane-2-carboxylate

C22H31NO13 — CID 11800055

IUPACmethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(E,1R,2R)-1,2-diacetyloxy-5-methoxy-5-oxopent-3-enyl]-2-methoxyoxane-2-carboxylate
SMILESCOC(=O)/C=C/[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@](OC)(C(=O)OC)C[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C22H31NO13/c1-11(24)23-18-16(34-13(3)26)10-22(32-7,21(29)31-6)36-20(18)19(35-14(4)27)15(33-12(2)25)8-9-17(28)30-5/h8-9,15-16,18-20H,10H2,1-7H3,(H,23,24)/b9-8+/t15-,16+,18-,19-,20-,22+/m1/s1
InChIKeyVEYGOIXPXCJBFT-RCUKUAHASA-N
MW517.48 g/mol
LogP-0.68
Rot. Bonds10

About methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(E,1R,2R)-1,2-diacetyloxy-5-methoxy-5-oxopent-3-enyl]-2-methoxyoxane-2-carboxylate

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(E,1R,2R)-1,2-diacetyloxy-5-methoxy-5-oxopent-3-enyl]-2-methoxyoxane-2-carboxylate (PubChem CID 11800055) has the molecular formula C22H31NO13 and a molecular weight of 517.48 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(E,1R,2R)-1,2-diacetyloxy-5-methoxy-5-oxopent-3-enyl]-2-methoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(E,1R,2R)-1,2-diacetyloxy-5-methoxy-5-oxopent-3-enyl]-2-methoxyoxane-2-carboxylate
PubChem CID11800055
Molecular FormulaC22H31NO13
Molecular Weight517.48 g/mol
Exact Mass517.18
IUPAC Namemethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(E,1R,2R)-1,2-diacetyloxy-5-methoxy-5-oxopent-3-enyl]-2-methoxyoxane-2-carboxylate
SMILESCOC(=O)/C=C/[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@](OC)(C(=O)OC)C[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C22H31NO13/c1-11(24)23-18-16(34-13(3)26)10-22(32-7,21(29)31-6)36-20(18)19(35-14(4)27)15(33-12(2)25)8-9-17(28)30-5/h8-9,15-16,18-20H,10H2,1-7H3,(H,23,24)/b9-8+/t15-,16+,18-,19-,20-,22+/m1/s1
InChIKeyVEYGOIXPXCJBFT-RCUKUAHASA-N
XLogP-0.68
TPSA179.06 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.48
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(E,1R,2R)-1,2-diacetyloxy-5-methoxy-5-oxopent-3-enyl]-2-methoxyoxane-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 (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(E,1R,2R)-1,2-diacetyloxy-5-methoxy-5-oxopent-3-enyl]-2-methoxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(E,1R,2R)-1,2-diacetyloxy-5-methoxy-5-oxopent-3-enyl]-2-methoxyoxane-2-carboxylate (CID 11800055) is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(E,1R,2R)-1,2-diacetyloxy-5-methoxy-5-oxopent-3-enyl]-2-methoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(E,1R,2R)-1,2-diacetyloxy-5-methoxy-5-oxopent-3-enyl]-2-methoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(E,1R,2R)-1,2-diacetyloxy-5-methoxy-5-oxopent-3-enyl]-2-methoxyoxane-2-carboxylate is COC(=O)/C=C/[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@](OC)(C(=O)OC)C[C@H](OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(E,1R,2R)-1,2-diacetyloxy-5-methoxy-5-oxopent-3-enyl]-2-methoxyoxane-2-carboxylate?
The InChIKey is VEYGOIXPXCJBFT-RCUKUAHASA-N. The full InChI is InChI=1S/C22H31NO13/c1-11(24)23-18-16(34-13(3)26)10-22(32-7,21(29)31-6)36-20(18)19(35-14(4)27)15(33-12(2)25)8-9-17(28)30-5/h8-9,15-16,18-20H,10H2,1-7H3,(H,23,24)/b9-8+/t15-,16+,18-,19-,20-,22+/m1/s1.
What are the key properties of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(E,1R,2R)-1,2-diacetyloxy-5-methoxy-5-oxopent-3-enyl]-2-methoxyoxane-2-carboxylate?
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(E,1R,2R)-1,2-diacetyloxy-5-methoxy-5-oxopent-3-enyl]-2-methoxyoxane-2-carboxylate has a molecular weight of 517.48 g/mol, XLogP of -0.68, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(E,1R,2R)-1,2-diacetyloxy-5-methoxy-5-oxopent-3-enyl]-2-methoxyoxane-2-carboxylate is sourced from PubChem (CID 11800055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).