(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6,7-dioxooctanoic acid

C8H12O8 — CID 23517313

IUPAC(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6,7-dioxooctanoic acid
SMILESCC(=O)C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C8H12O8/c1-2(9)3(10)4(11)5(12)6(13)7(14)8(15)16/h4-7,11-14H,1H3,(H,15,16)/t4-,5+,6+,7-/m0/s1
InChIKeyKNFZEFUDYBVCQP-WNJXEPBRSA-N
MW236.18 g/mol
LogP-3.33
Rot. Bonds6

About (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6,7-dioxooctanoic acid

(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6,7-dioxooctanoic acid (PubChem CID 23517313) has the molecular formula C8H12O8 and a molecular weight of 236.18 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6,7-dioxooctanoic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6,7-dioxooctanoic acid
PubChem CID23517313
Molecular FormulaC8H12O8
Molecular Weight236.18 g/mol
Exact Mass236.05
IUPAC Name(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6,7-dioxooctanoic acid
SMILESCC(=O)C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C8H12O8/c1-2(9)3(10)4(11)5(12)6(13)7(14)8(15)16/h4-7,11-14H,1H3,(H,15,16)/t4-,5+,6+,7-/m0/s1
InChIKeyKNFZEFUDYBVCQP-WNJXEPBRSA-N
XLogP-3.33
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 5-3.33
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'}

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Related Compounds

(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857454
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857450
azane;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 90473080
alumane;copper;2,3,4,5-tetrahydroxyhexanedioic acid
CID 175292865
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione
CID 87065543
(2R,3S,4S)-2,3,4-trihydroxy-5-oxohexanedioic acid
CID 13295408
(2R,3R,4R)-2,3,4-trihydroxy-5-oxohexanedioic acid
CID 16638226
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanoic acid
CID 5459874
sodium;hydride;2,3,4,5-tetrahydroxyhexanedioic acid;zirconium
CID 173362537
sodium;hydride;hydron;2,3,4,5-tetrahydroxyhexanedioic acid
CID 175445177
sodium;hydride;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid;zirconium
CID 173362535
(2S,3R)-2,3-dihydroxy-4-methylpentanoic acid
CID 11137318

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6,7-dioxooctanoic acid?
The IUPAC name of (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6,7-dioxooctanoic acid (CID 23517313) is (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6,7-dioxooctanoic acid.
What is the SMILES notation for (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6,7-dioxooctanoic acid?
The canonical SMILES for (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6,7-dioxooctanoic acid is CC(=O)C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6,7-dioxooctanoic acid?
The InChIKey is KNFZEFUDYBVCQP-WNJXEPBRSA-N. The full InChI is InChI=1S/C8H12O8/c1-2(9)3(10)4(11)5(12)6(13)7(14)8(15)16/h4-7,11-14H,1H3,(H,15,16)/t4-,5+,6+,7-/m0/s1.
What are the key properties of (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6,7-dioxooctanoic acid?
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6,7-dioxooctanoic acid has a molecular weight of 236.18 g/mol, XLogP of -3.33, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6,7-dioxooctanoic acid is sourced from PubChem (CID 23517313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).