(3,4,5,6,7-pentahydroxy-1-phenylhept-1-en-2-yl) hypofluorite

C13H17FO6 — CID 174403106

IUPAC(3,4,5,6,7-pentahydroxy-1-phenylhept-1-en-2-yl) hypofluorite
SMILESOCC(O)C(O)C(O)C(O)C(=Cc1ccccc1)OF
InChIInChI=1S/C13H17FO6/c14-20-10(6-8-4-2-1-3-5-8)12(18)13(19)11(17)9(16)7-15/h1-6,9,11-13,15-19H,7H2
InChIKeyDKUCGTUMFNGPTJ-UHFFFAOYSA-N
MW288.27 g/mol
LogP-0.64
Rot. Bonds7

About (3,4,5,6,7-pentahydroxy-1-phenylhept-1-en-2-yl) hypofluorite

(3,4,5,6,7-pentahydroxy-1-phenylhept-1-en-2-yl) hypofluorite (PubChem CID 174403106) has the molecular formula C13H17FO6 and a molecular weight of 288.27 g/mol. Its IUPAC name is (3,4,5,6,7-pentahydroxy-1-phenylhept-1-en-2-yl) hypofluorite.

Molecular Properties

Compound Name(3,4,5,6,7-pentahydroxy-1-phenylhept-1-en-2-yl) hypofluorite
PubChem CID174403106
Molecular FormulaC13H17FO6
Molecular Weight288.27 g/mol
Exact Mass288.10
IUPAC Name(3,4,5,6,7-pentahydroxy-1-phenylhept-1-en-2-yl) hypofluorite
SMILESOCC(O)C(O)C(O)C(O)C(=Cc1ccccc1)OF
InChIInChI=1S/C13H17FO6/c14-20-10(6-8-4-2-1-3-5-8)12(18)13(19)11(17)9(16)7-15/h1-6,9,11-13,15-19H,7H2
InChIKeyDKUCGTUMFNGPTJ-UHFFFAOYSA-N
XLogP-0.64
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4,5,6,7-pentahydroxy-1-phenylhept-1-en-2-yl) hypofluorite?
The IUPAC name of (3,4,5,6,7-pentahydroxy-1-phenylhept-1-en-2-yl) hypofluorite (CID 174403106) is (3,4,5,6,7-pentahydroxy-1-phenylhept-1-en-2-yl) hypofluorite.
What is the SMILES notation for (3,4,5,6,7-pentahydroxy-1-phenylhept-1-en-2-yl) hypofluorite?
The canonical SMILES for (3,4,5,6,7-pentahydroxy-1-phenylhept-1-en-2-yl) hypofluorite is OCC(O)C(O)C(O)C(O)C(=Cc1ccccc1)OF.
What is the InChIKey of (3,4,5,6,7-pentahydroxy-1-phenylhept-1-en-2-yl) hypofluorite?
The InChIKey is DKUCGTUMFNGPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO6/c14-20-10(6-8-4-2-1-3-5-8)12(18)13(19)11(17)9(16)7-15/h1-6,9,11-13,15-19H,7H2.
What are the key properties of (3,4,5,6,7-pentahydroxy-1-phenylhept-1-en-2-yl) hypofluorite?
(3,4,5,6,7-pentahydroxy-1-phenylhept-1-en-2-yl) hypofluorite has a molecular weight of 288.27 g/mol, XLogP of -0.64, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5,6,7-pentahydroxy-1-phenylhept-1-en-2-yl) hypofluorite is sourced from PubChem (CID 174403106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).