2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-5-methoxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone

C21H21FO6 — CID 66788215

IUPAC2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-5-methoxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
SMILESCO[C@H]1O[C@](C)(C(O)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@H]1F
InChIInChI=1S/C21H21FO6/c1-20(18(25)15(23)13-9-5-3-6-10-13)21(26,16(22)19(27-2)28-20)17(24)14-11-7-4-8-12-14/h3-12,16,18-19,25-26H,1-2H3/t16-,18?,19-,20+,21+/m0/s1
InChIKeyNABLSLAZPYVUNF-KXEVLKFVSA-N
MW388.39 g/mol
LogP1.94
Rot. Bonds6

About 2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-5-methoxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone

2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-5-methoxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone (PubChem CID 66788215) has the molecular formula C21H21FO6 and a molecular weight of 388.39 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-5-methoxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone.

Molecular Properties

Compound Name2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-5-methoxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
PubChem CID66788215
Molecular FormulaC21H21FO6
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC Name2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-5-methoxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
SMILESCO[C@H]1O[C@](C)(C(O)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@H]1F
InChIInChI=1S/C21H21FO6/c1-20(18(25)15(23)13-9-5-3-6-10-13)21(26,16(22)19(27-2)28-20)17(24)14-11-7-4-8-12-14/h3-12,16,18-19,25-26H,1-2H3/t16-,18?,19-,20+,21+/m0/s1
InChIKeyNABLSLAZPYVUNF-KXEVLKFVSA-N
XLogP1.94
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-5-methoxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone?
The IUPAC name of 2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-5-methoxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone (CID 66788215) is 2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-5-methoxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone.
What is the SMILES notation for 2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-5-methoxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone?
The canonical SMILES for 2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-5-methoxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone is CO[C@H]1O[C@](C)(C(O)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@H]1F.
What is the InChIKey of 2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-5-methoxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone?
The InChIKey is NABLSLAZPYVUNF-KXEVLKFVSA-N. The full InChI is InChI=1S/C21H21FO6/c1-20(18(25)15(23)13-9-5-3-6-10-13)21(26,16(22)19(27-2)28-20)17(24)14-11-7-4-8-12-14/h3-12,16,18-19,25-26H,1-2H3/t16-,18?,19-,20+,21+/m0/s1.
What are the key properties of 2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-5-methoxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone?
2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-5-methoxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone has a molecular weight of 388.39 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-5-methoxy-2-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone is sourced from PubChem (CID 66788215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).