methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4-methyl-5-(2-oxohex-5-ynyl)oxane-2-carboxylate

C22H30F2O8 — CID 157201381

IUPACmethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4-methyl-5-(2-oxohex-5-ynyl)oxane-2-carboxylate
SMILESC#CCCC(=O)CC1C(C)C(F)C(F)(C(=O)OC)OC1[C@H](OC(C)=O)[C@@H](CC)OC(C)=O
InChIInChI=1S/C22H30F2O8/c1-7-9-10-15(27)11-16-12(3)20(23)22(24,21(28)29-6)32-18(16)19(31-14(5)26)17(8-2)30-13(4)25/h1,12,16-20H,8-11H2,2-6H3/t12?,16?,17-,18?,19-,20?,22?/m1/s1
InChIKeyWOZGIQMISAHNPH-CYFDIBNBSA-N
MW460.47 g/mol
LogP2.46
Rot. Bonds10

About methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4-methyl-5-(2-oxohex-5-ynyl)oxane-2-carboxylate

methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4-methyl-5-(2-oxohex-5-ynyl)oxane-2-carboxylate (PubChem CID 157201381) has the molecular formula C22H30F2O8 and a molecular weight of 460.47 g/mol. Its IUPAC name is methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4-methyl-5-(2-oxohex-5-ynyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4-methyl-5-(2-oxohex-5-ynyl)oxane-2-carboxylate
PubChem CID157201381
Molecular FormulaC22H30F2O8
Molecular Weight460.47 g/mol
Exact Mass460.19
IUPAC Namemethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4-methyl-5-(2-oxohex-5-ynyl)oxane-2-carboxylate
SMILESC#CCCC(=O)CC1C(C)C(F)C(F)(C(=O)OC)OC1[C@H](OC(C)=O)[C@@H](CC)OC(C)=O
InChIInChI=1S/C22H30F2O8/c1-7-9-10-15(27)11-16-12(3)20(23)22(24,21(28)29-6)32-18(16)19(31-14(5)26)17(8-2)30-13(4)25/h1,12,16-20H,8-11H2,2-6H3/t12?,16?,17-,18?,19-,20?,22?/m1/s1
InChIKeyWOZGIQMISAHNPH-CYFDIBNBSA-N
XLogP2.46
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4-methyl-5-(2-oxohex-5-ynyl)oxane-2-carboxylate with MolForge

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Related Compounds

methyl 2,4-diacetyloxy-5-(2-oxohex-5-ynyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 123340357
sodium;(2R,4S,5R)-4-azido-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methanolate;methyl (2R,4S,5R)-4-azido-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylate
CID 158129390
methyl (2R)-5-acetamido-4-(ethylamino)-2,3-difluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 134299910
methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate
CID 58153198
methyl 5-amino-4-azido-6-[(1S,2R)-1,2-diacetyloxy-3-hydroxypropyl]-2,3-difluorooxane-2-carboxylate
CID 118287440
methyl 5-amino-4-azido-6-(1,2-diacetyloxy-3-hydroxypropyl)-2,3-difluorooxane-2-carboxylate
CID 118136143
2,3-difluoro-4-hydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 157201377
methyl 5-amino-6-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylate
CID 118303373
methyl (1S,3R,4S,5R,6S)-5-acetyloxy-4-methyl-3-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
CID 88860639
methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-pent-4-ynoyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 158126618
3-fluoro-2,4-dihydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 158618131
methyl 4-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 118303375

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4-methyl-5-(2-oxohex-5-ynyl)oxane-2-carboxylate?
The IUPAC name of methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4-methyl-5-(2-oxohex-5-ynyl)oxane-2-carboxylate (CID 157201381) is methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4-methyl-5-(2-oxohex-5-ynyl)oxane-2-carboxylate.
What is the SMILES notation for methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4-methyl-5-(2-oxohex-5-ynyl)oxane-2-carboxylate?
The canonical SMILES for methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4-methyl-5-(2-oxohex-5-ynyl)oxane-2-carboxylate is C#CCCC(=O)CC1C(C)C(F)C(F)(C(=O)OC)OC1[C@H](OC(C)=O)[C@@H](CC)OC(C)=O.
What is the InChIKey of methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4-methyl-5-(2-oxohex-5-ynyl)oxane-2-carboxylate?
The InChIKey is WOZGIQMISAHNPH-CYFDIBNBSA-N. The full InChI is InChI=1S/C22H30F2O8/c1-7-9-10-15(27)11-16-12(3)20(23)22(24,21(28)29-6)32-18(16)19(31-14(5)26)17(8-2)30-13(4)25/h1,12,16-20H,8-11H2,2-6H3/t12?,16?,17-,18?,19-,20?,22?/m1/s1.
What are the key properties of methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4-methyl-5-(2-oxohex-5-ynyl)oxane-2-carboxylate?
methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4-methyl-5-(2-oxohex-5-ynyl)oxane-2-carboxylate has a molecular weight of 460.47 g/mol, XLogP of 2.46, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4-methyl-5-(2-oxohex-5-ynyl)oxane-2-carboxylate is sourced from PubChem (CID 157201381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).