(3S,4R,5R)-1,1-difluoro-3,4,5,6-tetrahydroxyhexan-2-one

C6H10F2O5 — CID 88611464

IUPAC(3S,4R,5R)-1,1-difluoro-3,4,5,6-tetrahydroxyhexan-2-one
SMILESO=C(C(F)F)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H10F2O5/c7-6(8)5(13)4(12)3(11)2(10)1-9/h2-4,6,9-12H,1H2/t2-,3-,4+/m1/s1
InChIKeyRCAYPFTTYWAYLG-JJYYJPOSSA-N
MW200.14 g/mol
LogP-2.10
Rot. Bonds5

About (3S,4R,5R)-1,1-difluoro-3,4,5,6-tetrahydroxyhexan-2-one

(3S,4R,5R)-1,1-difluoro-3,4,5,6-tetrahydroxyhexan-2-one (PubChem CID 88611464) has the molecular formula C6H10F2O5 and a molecular weight of 200.14 g/mol. Its IUPAC name is (3S,4R,5R)-1,1-difluoro-3,4,5,6-tetrahydroxyhexan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-1,1-difluoro-3,4,5,6-tetrahydroxyhexan-2-one
PubChem CID88611464
Molecular FormulaC6H10F2O5
Molecular Weight200.14 g/mol
Exact Mass200.05
IUPAC Name(3S,4R,5R)-1,1-difluoro-3,4,5,6-tetrahydroxyhexan-2-one
SMILESO=C(C(F)F)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H10F2O5/c7-6(8)5(13)4(12)3(11)2(10)1-9/h2-4,6,9-12H,1H2/t2-,3-,4+/m1/s1
InChIKeyRCAYPFTTYWAYLG-JJYYJPOSSA-N
XLogP-2.10
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.14
LogP ≤ 5-2.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-1,1-difluoro-3,4,5,6-tetrahydroxyhexan-2-one?
The IUPAC name of (3S,4R,5R)-1,1-difluoro-3,4,5,6-tetrahydroxyhexan-2-one (CID 88611464) is (3S,4R,5R)-1,1-difluoro-3,4,5,6-tetrahydroxyhexan-2-one.
What is the SMILES notation for (3S,4R,5R)-1,1-difluoro-3,4,5,6-tetrahydroxyhexan-2-one?
The canonical SMILES for (3S,4R,5R)-1,1-difluoro-3,4,5,6-tetrahydroxyhexan-2-one is O=C(C(F)F)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3S,4R,5R)-1,1-difluoro-3,4,5,6-tetrahydroxyhexan-2-one?
The InChIKey is RCAYPFTTYWAYLG-JJYYJPOSSA-N. The full InChI is InChI=1S/C6H10F2O5/c7-6(8)5(13)4(12)3(11)2(10)1-9/h2-4,6,9-12H,1H2/t2-,3-,4+/m1/s1.
What are the key properties of (3S,4R,5R)-1,1-difluoro-3,4,5,6-tetrahydroxyhexan-2-one?
(3S,4R,5R)-1,1-difluoro-3,4,5,6-tetrahydroxyhexan-2-one has a molecular weight of 200.14 g/mol, XLogP of -2.10, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-1,1-difluoro-3,4,5,6-tetrahydroxyhexan-2-one is sourced from PubChem (CID 88611464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).