(5R,6S)-5,6-dihydroxy-2,7-dioxo-8-phosphonooxyoctanoic acid

C8H13O10P — CID 101088701

IUPAC(5R,6S)-5,6-dihydroxy-2,7-dioxo-8-phosphonooxyoctanoic acid
SMILESO=C(O)C(=O)CC[C@@H](O)[C@H](O)C(=O)COP(=O)(O)O
InChIInChI=1S/C8H13O10P/c9-4(1-2-5(10)8(13)14)7(12)6(11)3-18-19(15,16)17/h4,7,9,12H,1-3H2,(H,13,14)(H2,15,16,17)/t4-,7+/m1/s1
InChIKeyCOCJXLSLWMYOBJ-FBCQKBJTSA-N
MW300.16 g/mol
LogP-2.18
Rot. Bonds9

About (5R,6S)-5,6-dihydroxy-2,7-dioxo-8-phosphonooxyoctanoic acid

(5R,6S)-5,6-dihydroxy-2,7-dioxo-8-phosphonooxyoctanoic acid (PubChem CID 101088701) has the molecular formula C8H13O10P and a molecular weight of 300.16 g/mol. Its IUPAC name is (5R,6S)-5,6-dihydroxy-2,7-dioxo-8-phosphonooxyoctanoic acid.

Molecular Properties

Compound Name(5R,6S)-5,6-dihydroxy-2,7-dioxo-8-phosphonooxyoctanoic acid
PubChem CID101088701
Molecular FormulaC8H13O10P
Molecular Weight300.16 g/mol
Exact Mass300.02
IUPAC Name(5R,6S)-5,6-dihydroxy-2,7-dioxo-8-phosphonooxyoctanoic acid
SMILESO=C(O)C(=O)CC[C@@H](O)[C@H](O)C(=O)COP(=O)(O)O
InChIInChI=1S/C8H13O10P/c9-4(1-2-5(10)8(13)14)7(12)6(11)3-18-19(15,16)17/h4,7,9,12H,1-3H2,(H,13,14)(H2,15,16,17)/t4-,7+/m1/s1
InChIKeyCOCJXLSLWMYOBJ-FBCQKBJTSA-N
XLogP-2.18
TPSA178.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 5-2.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844446
[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
CID 53481986
[(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844445
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate
CID 138611496
sodium;hydride;[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate
CID 173292543
[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
CID 135053948
[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] hydroxy hydrogen phosphate
CID 171125487
[(3S,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxypentyl] (2-hydroxy-3-oxopropyl) hydrogen phosphate
CID 87866153
phosphono [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] hydrogen phosphate
CID 126564155
[(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate
CID 5459897
(4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid
CID 3080745
[(3R,4S)-3,4,5-trihydroxy-2-oxo-6-sulfanylidenehexyl] dihydrogen phosphate
CID 87930759

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5,6-dihydroxy-2,7-dioxo-8-phosphonooxyoctanoic acid?
The IUPAC name of (5R,6S)-5,6-dihydroxy-2,7-dioxo-8-phosphonooxyoctanoic acid (CID 101088701) is (5R,6S)-5,6-dihydroxy-2,7-dioxo-8-phosphonooxyoctanoic acid.
What is the SMILES notation for (5R,6S)-5,6-dihydroxy-2,7-dioxo-8-phosphonooxyoctanoic acid?
The canonical SMILES for (5R,6S)-5,6-dihydroxy-2,7-dioxo-8-phosphonooxyoctanoic acid is O=C(O)C(=O)CC[C@@H](O)[C@H](O)C(=O)COP(=O)(O)O.
What is the InChIKey of (5R,6S)-5,6-dihydroxy-2,7-dioxo-8-phosphonooxyoctanoic acid?
The InChIKey is COCJXLSLWMYOBJ-FBCQKBJTSA-N. The full InChI is InChI=1S/C8H13O10P/c9-4(1-2-5(10)8(13)14)7(12)6(11)3-18-19(15,16)17/h4,7,9,12H,1-3H2,(H,13,14)(H2,15,16,17)/t4-,7+/m1/s1.
What are the key properties of (5R,6S)-5,6-dihydroxy-2,7-dioxo-8-phosphonooxyoctanoic acid?
(5R,6S)-5,6-dihydroxy-2,7-dioxo-8-phosphonooxyoctanoic acid has a molecular weight of 300.16 g/mol, XLogP of -2.18, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5,6-dihydroxy-2,7-dioxo-8-phosphonooxyoctanoic acid is sourced from PubChem (CID 101088701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).