methyl (2S,3S,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate

C24H34Cl3NO11 — CID 46217610

IUPACmethyl (2S,3S,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
SMILES[H]/N=C(/O[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(=O)CCC(C)=O)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C24H34Cl3NO11/c1-11(29)9-10-12(30)35-13-14(37-20(32)22(2,3)4)16(38-21(33)23(5,6)7)18(36-15(13)17(31)34-8)39-19(28)24(25,26)27/h13-16,18,28H,9-10H2,1-8H3/b28-19+/t13-,14-,15-,16+,18-/m0/s1
InChIKeyHXLXNHMGLCHFPC-VJCOURRASA-N
MW618.89 g/mol
LogP3.45
Rot. Bonds8

About methyl (2S,3S,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate (PubChem CID 46217610) has the molecular formula C24H34Cl3NO11 and a molecular weight of 618.89 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
PubChem CID46217610
Molecular FormulaC24H34Cl3NO11
Molecular Weight618.89 g/mol
Exact Mass617.12
IUPAC Namemethyl (2S,3S,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
SMILES[H]/N=C(/O[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(=O)CCC(C)=O)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C24H34Cl3NO11/c1-11(29)9-10-12(30)35-13-14(37-20(32)22(2,3)4)16(38-21(33)23(5,6)7)18(36-15(13)17(31)34-8)39-19(28)24(25,26)27/h13-16,18,28H,9-10H2,1-8H3/b28-19+/t13-,14-,15-,16+,18-/m0/s1
InChIKeyHXLXNHMGLCHFPC-VJCOURRASA-N
XLogP3.45
TPSA164.58 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.89
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate (CID 46217610) is methyl (2S,3S,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate is [H]/N=C(/O[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(=O)CCC(C)=O)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?
The InChIKey is HXLXNHMGLCHFPC-VJCOURRASA-N. The full InChI is InChI=1S/C24H34Cl3NO11/c1-11(29)9-10-12(30)35-13-14(37-20(32)22(2,3)4)16(38-21(33)23(5,6)7)18(36-15(13)17(31)34-8)39-19(28)24(25,26)27/h13-16,18,28H,9-10H2,1-8H3/b28-19+/t13-,14-,15-,16+,18-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate has a molecular weight of 618.89 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate is sourced from PubChem (CID 46217610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).