ethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate

C18H28F2O7 — CID 118920793

IUPACethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate
SMILESCCOC(=O)C1(F)OC([C@H](OC(C)=O)[C@@H](CC)OC(C)=O)C(C)C(C)C1F
InChIInChI=1S/C18H28F2O7/c1-7-13(25-11(5)21)15(26-12(6)22)14-9(3)10(4)16(19)18(20,27-14)17(23)24-8-2/h9-10,13-16H,7-8H2,1-6H3/t9?,10?,13-,14?,15-,16?,18?/m1/s1
InChIKeyHVEKIGSKHRQLEZ-PKRWKIGHSA-N
MW394.41 g/mol
LogP2.50
Rot. Bonds7

About ethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate

ethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate (PubChem CID 118920793) has the molecular formula C18H28F2O7 and a molecular weight of 394.41 g/mol. Its IUPAC name is ethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate
PubChem CID118920793
Molecular FormulaC18H28F2O7
Molecular Weight394.41 g/mol
Exact Mass394.18
IUPAC Nameethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate
SMILESCCOC(=O)C1(F)OC([C@H](OC(C)=O)[C@@H](CC)OC(C)=O)C(C)C(C)C1F
InChIInChI=1S/C18H28F2O7/c1-7-13(25-11(5)21)15(26-12(6)22)14-9(3)10(4)16(19)18(20,27-14)17(23)24-8-2/h9-10,13-16H,7-8H2,1-6H3/t9?,10?,13-,14?,15-,16?,18?/m1/s1
InChIKeyHVEKIGSKHRQLEZ-PKRWKIGHSA-N
XLogP2.50
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate?
The IUPAC name of ethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate (CID 118920793) is ethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for ethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate?
The canonical SMILES for ethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate is CCOC(=O)C1(F)OC([C@H](OC(C)=O)[C@@H](CC)OC(C)=O)C(C)C(C)C1F.
What is the InChIKey of ethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate?
The InChIKey is HVEKIGSKHRQLEZ-PKRWKIGHSA-N. The full InChI is InChI=1S/C18H28F2O7/c1-7-13(25-11(5)21)15(26-12(6)22)14-9(3)10(4)16(19)18(20,27-14)17(23)24-8-2/h9-10,13-16H,7-8H2,1-6H3/t9?,10?,13-,14?,15-,16?,18?/m1/s1.
What are the key properties of ethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate?
ethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate has a molecular weight of 394.41 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 118920793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).