[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-fluorobenzoate

C14H17FO7 — CID 175563752

IUPAC[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-fluorobenzoate
SMILESCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)c2ccccc2F)[C@H]1O
InChIInChI=1S/C14H17FO7/c1-20-14-11(18)12(10(17)9(6-16)21-14)22-13(19)7-4-2-3-5-8(7)15/h2-5,9-12,14,16-18H,6H2,1H3/t9-,10-,11-,12+,14+/m1/s1
InChIKeyIHKMIGXKJWVZEX-SSKLVLDBSA-N
MW316.28 g/mol
LogP-0.56
Rot. Bonds4

About [(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-fluorobenzoate

[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-fluorobenzoate (PubChem CID 175563752) has the molecular formula C14H17FO7 and a molecular weight of 316.28 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-fluorobenzoate
PubChem CID175563752
Molecular FormulaC14H17FO7
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Name[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-fluorobenzoate
SMILESCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)c2ccccc2F)[C@H]1O
InChIInChI=1S/C14H17FO7/c1-20-14-11(18)12(10(17)9(6-16)21-14)22-13(19)7-4-2-3-5-8(7)15/h2-5,9-12,14,16-18H,6H2,1H3/t9-,10-,11-,12+,14+/m1/s1
InChIKeyIHKMIGXKJWVZEX-SSKLVLDBSA-N
XLogP-0.56
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-fluorobenzoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate
CID 175563688
[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate
CID 175563732
[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
[(2R,4S,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-hydroxybenzoate
CID 142307944
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 10379133
[(2R,3R,4R,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995736
[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(2-fluorobenzoyl)oxy]oxan-2-yl]methyl 2-fluorobenzoate
CID 10700484
[(2R,3S,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 141037484
(2S,3R,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 10800923
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102185522
[(2R,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455
(2R,3S,4S,5R,6S)-4-(2-aminoethoxy)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
CID 67674380

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-fluorobenzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-fluorobenzoate (CID 175563752) is [(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-fluorobenzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-fluorobenzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-fluorobenzoate is CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)c2ccccc2F)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-fluorobenzoate?
The InChIKey is IHKMIGXKJWVZEX-SSKLVLDBSA-N. The full InChI is InChI=1S/C14H17FO7/c1-20-14-11(18)12(10(17)9(6-16)21-14)22-13(19)7-4-2-3-5-8(7)15/h2-5,9-12,14,16-18H,6H2,1H3/t9-,10-,11-,12+,14+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-fluorobenzoate?
[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-fluorobenzoate has a molecular weight of 316.28 g/mol, XLogP of -0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 2-fluorobenzoate is sourced from PubChem (CID 175563752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).