(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione

C8H14O7 — CID 87065543

IUPAC(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione
SMILESCC(=O)C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C8H14O7/c1-3(10)5(12)7(14)8(15)6(13)4(11)2-9/h4,6-9,11,13-15H,2H2,1H3/t4-,6+,7+,8+/m1/s1
InChIKeyHXBYBCASAVUYKF-YTQLPXDHSA-N
MW222.19 g/mol
LogP-3.42
Rot. Bonds6

About (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione

(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione (PubChem CID 87065543) has the molecular formula C8H14O7 and a molecular weight of 222.19 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione
PubChem CID87065543
Molecular FormulaC8H14O7
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Name(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione
SMILESCC(=O)C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C8H14O7/c1-3(10)5(12)7(14)8(15)6(13)4(11)2-9/h4,6-9,11,13-15H,2H2,1H3/t4-,6+,7+,8+/m1/s1
InChIKeyHXBYBCASAVUYKF-YTQLPXDHSA-N
XLogP-3.42
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 5-3.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione with MolForge

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Related Compounds

(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
(2R,3R,4S,5R,8R,9S,10R,11R)-1,2,3,4,5,8,9,10,11-nonahydroxydodecane-6,7-dione
CID 21336140
3,4,5,6,7-pentahydroxyheptan-2-one;hydrate
CID 174796405
3,4,5,6,7-pentahydroxy-2-oxoheptanamide
CID 174921304
3,4,5,6,7,8-hexahydroxyoctan-2-one
CID 88547731
(4R,5R,6R,7R)-4-amino-5,6,7,8-tetrahydroxyoctane-2,3-dione
CID 22816133
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid
CID 87774501
2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one)
CID 174325080
(3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one;tris(propane-1,2,3-triol)
CID 173183556
1-amino-4,5,6,7,8-pentahydroxyoctane-2,3-dione
CID 174506836
N-[(4R,5R,6S)-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl]acetamide
CID 171378058

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione?
The IUPAC name of (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione (CID 87065543) is (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione.
What is the SMILES notation for (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione?
The canonical SMILES for (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione is CC(=O)C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione?
The InChIKey is HXBYBCASAVUYKF-YTQLPXDHSA-N. The full InChI is InChI=1S/C8H14O7/c1-3(10)5(12)7(14)8(15)6(13)4(11)2-9/h4,6-9,11,13-15H,2H2,1H3/t4-,6+,7+,8+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione?
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione has a molecular weight of 222.19 g/mol, XLogP of -3.42, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione is sourced from PubChem (CID 87065543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).