(4R,5S,6R,7R)-1,4,5,6,7,8-hexahydroxyoctan-3-one

C8H16O7 — CID 22807098

IUPAC(4R,5S,6R,7R)-1,4,5,6,7,8-hexahydroxyoctan-3-one
SMILESO=C(CCO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O7/c9-2-1-4(11)6(13)8(15)7(14)5(12)3-10/h5-10,12-15H,1-3H2/t5-,6+,7-,8-/m1/s1
InChIKeyLGGXTTVQTBPPLC-ULAWRXDQSA-N
MW224.21 g/mol
LogP-3.63
Rot. Bonds7

About (4R,5S,6R,7R)-1,4,5,6,7,8-hexahydroxyoctan-3-one

(4R,5S,6R,7R)-1,4,5,6,7,8-hexahydroxyoctan-3-one (PubChem CID 22807098) has the molecular formula C8H16O7 and a molecular weight of 224.21 g/mol. Its IUPAC name is (4R,5S,6R,7R)-1,4,5,6,7,8-hexahydroxyoctan-3-one.

Molecular Properties

Compound Name(4R,5S,6R,7R)-1,4,5,6,7,8-hexahydroxyoctan-3-one
PubChem CID22807098
Molecular FormulaC8H16O7
Molecular Weight224.21 g/mol
Exact Mass224.09
IUPAC Name(4R,5S,6R,7R)-1,4,5,6,7,8-hexahydroxyoctan-3-one
SMILESO=C(CCO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O7/c9-2-1-4(11)6(13)8(15)7(14)5(12)3-10/h5-10,12-15H,1-3H2/t5-,6+,7-,8-/m1/s1
InChIKeyLGGXTTVQTBPPLC-ULAWRXDQSA-N
XLogP-3.63
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.21
LogP ≤ 5-3.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R,7R)-1,4,5,6,7,8-hexahydroxyoctan-3-one?
The IUPAC name of (4R,5S,6R,7R)-1,4,5,6,7,8-hexahydroxyoctan-3-one (CID 22807098) is (4R,5S,6R,7R)-1,4,5,6,7,8-hexahydroxyoctan-3-one.
What is the SMILES notation for (4R,5S,6R,7R)-1,4,5,6,7,8-hexahydroxyoctan-3-one?
The canonical SMILES for (4R,5S,6R,7R)-1,4,5,6,7,8-hexahydroxyoctan-3-one is O=C(CCO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (4R,5S,6R,7R)-1,4,5,6,7,8-hexahydroxyoctan-3-one?
The InChIKey is LGGXTTVQTBPPLC-ULAWRXDQSA-N. The full InChI is InChI=1S/C8H16O7/c9-2-1-4(11)6(13)8(15)7(14)5(12)3-10/h5-10,12-15H,1-3H2/t5-,6+,7-,8-/m1/s1.
What are the key properties of (4R,5S,6R,7R)-1,4,5,6,7,8-hexahydroxyoctan-3-one?
(4R,5S,6R,7R)-1,4,5,6,7,8-hexahydroxyoctan-3-one has a molecular weight of 224.21 g/mol, XLogP of -3.63, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R,7R)-1,4,5,6,7,8-hexahydroxyoctan-3-one is sourced from PubChem (CID 22807098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).