2,3-difluoro-4-hydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C15H20F2O8 — CID 157201377

IUPAC2,3-difluoro-4-hydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESC#CCCC(=O)CC1C(O)C(F)C(F)(C(=O)O)OC1[C@H](O)[C@H](O)CO
InChIInChI=1S/C15H20F2O8/c1-2-3-4-7(19)5-8-10(21)13(16)15(17,14(23)24)25-12(8)11(22)9(20)6-18/h1,8-13,18,20-22H,3-6H2,(H,23,24)/t8?,9-,10?,11-,12?,13?,15?/m1/s1
InChIKeyYSCLABRBILVCJQ-NIUZZUGZSA-N
MW366.31 g/mol
LogP-1.46
Rot. Bonds8

About 2,3-difluoro-4-hydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

2,3-difluoro-4-hydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 157201377) has the molecular formula C15H20F2O8 and a molecular weight of 366.31 g/mol. Its IUPAC name is 2,3-difluoro-4-hydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name2,3-difluoro-4-hydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID157201377
Molecular FormulaC15H20F2O8
Molecular Weight366.31 g/mol
Exact Mass366.11
IUPAC Name2,3-difluoro-4-hydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESC#CCCC(=O)CC1C(O)C(F)C(F)(C(=O)O)OC1[C@H](O)[C@H](O)CO
InChIInChI=1S/C15H20F2O8/c1-2-3-4-7(19)5-8-10(21)13(16)15(17,14(23)24)25-12(8)11(22)9(20)6-18/h1,8-13,18,20-22H,3-6H2,(H,23,24)/t8?,9-,10?,11-,12?,13?,15?/m1/s1
InChIKeyYSCLABRBILVCJQ-NIUZZUGZSA-N
XLogP-1.46
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 5-1.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,3-difluoro-4-hydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-2,4-dihydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 158618131
(2R,5R)-3-fluoro-4-hydroxy-2-iodo-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 130409484
5-amino-4-(1-aminoethenylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90360413
5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 75576308
2,4-dihydroxy-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 59859479
(2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90360377
(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
methyl 5-amino-6-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylate
CID 118303373
2-hydroxy-5-(3-hydroxy-2-oxopropyl)-4-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 157392600
(2S,5R)-4,5-dihydroxy-2-sulfanyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 168824009
(2R,4R,5R)-2,4-dihydroxy-5-(3-hydroxy-2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2R,4R,5R)-2,4-dihydroxy-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 160705303
(2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14101566

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-hydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of 2,3-difluoro-4-hydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 157201377) is 2,3-difluoro-4-hydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for 2,3-difluoro-4-hydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for 2,3-difluoro-4-hydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is C#CCCC(=O)CC1C(O)C(F)C(F)(C(=O)O)OC1[C@H](O)[C@H](O)CO.
What is the InChIKey of 2,3-difluoro-4-hydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is YSCLABRBILVCJQ-NIUZZUGZSA-N. The full InChI is InChI=1S/C15H20F2O8/c1-2-3-4-7(19)5-8-10(21)13(16)15(17,14(23)24)25-12(8)11(22)9(20)6-18/h1,8-13,18,20-22H,3-6H2,(H,23,24)/t8?,9-,10?,11-,12?,13?,15?/m1/s1.
What are the key properties of 2,3-difluoro-4-hydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
2,3-difluoro-4-hydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 366.31 g/mol, XLogP of -1.46, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-hydroxy-5-(2-oxohex-5-ynyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 157201377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).