5,5-difluoro-2,3,4-trihydroxy-4-(hydroxymethyl)pentanal

C6H10F2O5 — CID 174815881

IUPAC5,5-difluoro-2,3,4-trihydroxy-4-(hydroxymethyl)pentanal
SMILESO=CC(O)C(O)C(O)(CO)C(F)F
InChIInChI=1S/C6H10F2O5/c7-5(8)6(13,2-10)4(12)3(11)1-9/h1,3-5,10-13H,2H2
InChIKeyIUKQVMQUHKDXLL-UHFFFAOYSA-N
MW200.14 g/mol
LogP-2.10
Rot. Bonds5

About 5,5-difluoro-2,3,4-trihydroxy-4-(hydroxymethyl)pentanal

5,5-difluoro-2,3,4-trihydroxy-4-(hydroxymethyl)pentanal (PubChem CID 174815881) has the molecular formula C6H10F2O5 and a molecular weight of 200.14 g/mol. Its IUPAC name is 5,5-difluoro-2,3,4-trihydroxy-4-(hydroxymethyl)pentanal.

Molecular Properties

Compound Name5,5-difluoro-2,3,4-trihydroxy-4-(hydroxymethyl)pentanal
PubChem CID174815881
Molecular FormulaC6H10F2O5
Molecular Weight200.14 g/mol
Exact Mass200.05
IUPAC Name5,5-difluoro-2,3,4-trihydroxy-4-(hydroxymethyl)pentanal
SMILESO=CC(O)C(O)C(O)(CO)C(F)F
InChIInChI=1S/C6H10F2O5/c7-5(8)6(13,2-10)4(12)3(11)1-9/h1,3-5,10-13H,2H2
InChIKeyIUKQVMQUHKDXLL-UHFFFAOYSA-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

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanal
CID 22868666
(2R,3S,4R)-5,5,5-trifluoro-2,3,4-trihydroxy-4-methylpentanal
CID 141384605
(2S,3R)-2,3,4-trihydroxy(113C)butanal
CID 131883807
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;2,2,2-trifluoroacetic acid
CID 157246185
1,1,3,3-tetrafluoro-2-(fluoromethyl)propan-2-ol
CID 19788883
2,4,4-trifluoro-3,3-dihydroxybutanal
CID 139344032
(2S,3R)-2,3,4-trihydroxybutanal;pentahydrate
CID 140967794
(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-(3,4,5-trihydroxybenzoyl)hexanal
CID 90219985
(2R,3R,4R)-2,3,4,5-tetrahydroxy(1,2-13C2)pentanal
CID 101262553
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87648240
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 139557023
(2S,4R)-2,3,4-trihydroxy-2,4-bis(hydroxymethyl)pentanedial
CID 141125604

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-2,3,4-trihydroxy-4-(hydroxymethyl)pentanal?
The IUPAC name of 5,5-difluoro-2,3,4-trihydroxy-4-(hydroxymethyl)pentanal (CID 174815881) is 5,5-difluoro-2,3,4-trihydroxy-4-(hydroxymethyl)pentanal.
What is the SMILES notation for 5,5-difluoro-2,3,4-trihydroxy-4-(hydroxymethyl)pentanal?
The canonical SMILES for 5,5-difluoro-2,3,4-trihydroxy-4-(hydroxymethyl)pentanal is O=CC(O)C(O)C(O)(CO)C(F)F.
What is the InChIKey of 5,5-difluoro-2,3,4-trihydroxy-4-(hydroxymethyl)pentanal?
The InChIKey is IUKQVMQUHKDXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2O5/c7-5(8)6(13,2-10)4(12)3(11)1-9/h1,3-5,10-13H,2H2.
What are the key properties of 5,5-difluoro-2,3,4-trihydroxy-4-(hydroxymethyl)pentanal?
5,5-difluoro-2,3,4-trihydroxy-4-(hydroxymethyl)pentanal 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 5,5-difluoro-2,3,4-trihydroxy-4-(hydroxymethyl)pentanal is sourced from PubChem (CID 174815881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).