6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylic acid;hydrochloride

C15H25ClF2O7 — CID 161422535

IUPAC6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylic acid;hydrochloride
SMILESCCCC(=O)OC[C@@H](O)[C@@H](O)C1OC(F)(C(=O)O)C(F)C(C)C1C.Cl
InChIInChI=1S/C15H24F2O7.ClH/c1-4-5-10(19)23-6-9(18)11(20)12-7(2)8(3)13(16)15(17,24-12)14(21)22;/h7-9,11-13,18,20H,4-6H2,1-3H3,(H,21,22);1H/t7?,8?,9-,11-,12?,13?,15?;/m1./s1
InChIKeyBZTAKCLLPNVGHC-WKICYHEISA-N
MW390.81 g/mol
LogP1.23
Rot. Bonds7

About 6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylic acid;hydrochloride

6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylic acid;hydrochloride (PubChem CID 161422535) has the molecular formula C15H25ClF2O7 and a molecular weight of 390.81 g/mol. Its IUPAC name is 6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylic acid;hydrochloride
PubChem CID161422535
Molecular FormulaC15H25ClF2O7
Molecular Weight390.81 g/mol
Exact Mass390.13
IUPAC Name6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylic acid;hydrochloride
SMILESCCCC(=O)OC[C@@H](O)[C@@H](O)C1OC(F)(C(=O)O)C(F)C(C)C1C.Cl
InChIInChI=1S/C15H24F2O7.ClH/c1-4-5-10(19)23-6-9(18)11(20)12-7(2)8(3)13(16)15(17,24-12)14(21)22;/h7-9,11-13,18,20H,4-6H2,1-3H3,(H,21,22);1H/t7?,8?,9-,11-,12?,13?,15?;/m1./s1
InChIKeyBZTAKCLLPNVGHC-WKICYHEISA-N
XLogP1.23
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.81
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(2R,3S,5R)-5-acetamido-4-(1-aminoethenylamino)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylic acid
CID 90360386
(2R,4S,5R)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-4-(diaminomethylideneamino)-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylic acid
CID 146794377
3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 158911537
ethyl 4-(1-aminoethylideneamino)-2,3-difluoro-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrochloride
CID 161057559
3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 158911536
2,3-dihydroxypropyl butanoate
CID 175822551
propan-2-yloxymethyl butanoate
CID 87360583
2-aminopropyl butanoate
CID 87536199
2-fluoro-3-methyloxirane-2-carboxylic acid
CID 151667742
ethyl 3-butanoyloxy-2-methylpropanoate
CID 174484909
(2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90360377
[3-butanoyloxy-2-(methoxymethoxy)propyl] butanoate
CID 19753409

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylic acid;hydrochloride?
The IUPAC name of 6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylic acid;hydrochloride (CID 161422535) is 6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylic acid;hydrochloride?
The canonical SMILES for 6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylic acid;hydrochloride is CCCC(=O)OC[C@@H](O)[C@@H](O)C1OC(F)(C(=O)O)C(F)C(C)C1C.Cl.
What is the InChIKey of 6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylic acid;hydrochloride?
The InChIKey is BZTAKCLLPNVGHC-WKICYHEISA-N. The full InChI is InChI=1S/C15H24F2O7.ClH/c1-4-5-10(19)23-6-9(18)11(20)12-7(2)8(3)13(16)15(17,24-12)14(21)22;/h7-9,11-13,18,20H,4-6H2,1-3H3,(H,21,22);1H/t7?,8?,9-,11-,12?,13?,15?;/m1./s1.
What are the key properties of 6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylic acid;hydrochloride?
6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylic acid;hydrochloride has a molecular weight of 390.81 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 161422535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).