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

C8H16O6 — CID 18650032

IUPAC(4R,5S,6R,7R)-4,5,6,7,8-pentahydroxyoctan-3-one
SMILESCCC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O6/c1-2-4(10)6(12)8(14)7(13)5(11)3-9/h5-9,11-14H,2-3H2,1H3/t5-,6+,7-,8-/m1/s1
InChIKeyIJPCXCDDMAUNSI-ULAWRXDQSA-N
MW208.21 g/mol
LogP-2.60
Rot. Bonds6

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

(4R,5S,6R,7R)-4,5,6,7,8-pentahydroxyoctan-3-one (PubChem CID 18650032) has the molecular formula C8H16O6 and a molecular weight of 208.21 g/mol. Its IUPAC name is (4R,5S,6R,7R)-4,5,6,7,8-pentahydroxyoctan-3-one.

Molecular Properties

Compound Name(4R,5S,6R,7R)-4,5,6,7,8-pentahydroxyoctan-3-one
PubChem CID18650032
Molecular FormulaC8H16O6
Molecular Weight208.21 g/mol
Exact Mass208.09
IUPAC Name(4R,5S,6R,7R)-4,5,6,7,8-pentahydroxyoctan-3-one
SMILESCCC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O6/c1-2-4(10)6(12)8(14)7(13)5(11)3-9/h5-9,11-14H,2-3H2,1H3/t5-,6+,7-,8-/m1/s1
InChIKeyIJPCXCDDMAUNSI-ULAWRXDQSA-N
XLogP-2.60
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 5-2.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R,7R)-4,5,6,7,8-pentahydroxyoctan-3-one?
The IUPAC name of (4R,5S,6R,7R)-4,5,6,7,8-pentahydroxyoctan-3-one (CID 18650032) is (4R,5S,6R,7R)-4,5,6,7,8-pentahydroxyoctan-3-one.
What is the SMILES notation for (4R,5S,6R,7R)-4,5,6,7,8-pentahydroxyoctan-3-one?
The canonical SMILES for (4R,5S,6R,7R)-4,5,6,7,8-pentahydroxyoctan-3-one is CCC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (4R,5S,6R,7R)-4,5,6,7,8-pentahydroxyoctan-3-one?
The InChIKey is IJPCXCDDMAUNSI-ULAWRXDQSA-N. The full InChI is InChI=1S/C8H16O6/c1-2-4(10)6(12)8(14)7(13)5(11)3-9/h5-9,11-14H,2-3H2,1H3/t5-,6+,7-,8-/m1/s1.
What are the key properties of (4R,5S,6R,7R)-4,5,6,7,8-pentahydroxyoctan-3-one?
(4R,5S,6R,7R)-4,5,6,7,8-pentahydroxyoctan-3-one has a molecular weight of 208.21 g/mol, XLogP of -2.60, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R,7R)-4,5,6,7,8-pentahydroxyoctan-3-one is sourced from PubChem (CID 18650032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).