[(5R,6S,7R,8R)-6,7,8-trihydroxy-4-oxonon-1-en-5-yl] hydrogen sulfate

C9H16O8S — CID 87593153

IUPAC[(5R,6S,7R,8R)-6,7,8-trihydroxy-4-oxonon-1-en-5-yl] hydrogen sulfate
SMILESC=CCC(=O)[C@H](OS(=O)(=O)O)[C@@H](O)[C@H](O)[C@@H](C)O
InChIInChI=1S/C9H16O8S/c1-3-4-6(11)9(17-18(14,15)16)8(13)7(12)5(2)10/h3,5,7-10,12-13H,1,4H2,2H3,(H,14,15,16)/t5-,7-,8+,9+/m1/s1
InChIKeyLQVXWVQVRKQNGF-ZLNHGNLKSA-N
MW284.29 g/mol
LogP-1.58
Rot. Bonds8

About [(5R,6S,7R,8R)-6,7,8-trihydroxy-4-oxonon-1-en-5-yl] hydrogen sulfate

[(5R,6S,7R,8R)-6,7,8-trihydroxy-4-oxonon-1-en-5-yl] hydrogen sulfate (PubChem CID 87593153) has the molecular formula C9H16O8S and a molecular weight of 284.29 g/mol. Its IUPAC name is [(5R,6S,7R,8R)-6,7,8-trihydroxy-4-oxonon-1-en-5-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(5R,6S,7R,8R)-6,7,8-trihydroxy-4-oxonon-1-en-5-yl] hydrogen sulfate
PubChem CID87593153
Molecular FormulaC9H16O8S
Molecular Weight284.29 g/mol
Exact Mass284.06
IUPAC Name[(5R,6S,7R,8R)-6,7,8-trihydroxy-4-oxonon-1-en-5-yl] hydrogen sulfate
SMILESC=CCC(=O)[C@H](OS(=O)(=O)O)[C@@H](O)[C@H](O)[C@@H](C)O
InChIInChI=1S/C9H16O8S/c1-3-4-6(11)9(17-18(14,15)16)8(13)7(12)5(2)10/h3,5,7-10,12-13H,1,4H2,2H3,(H,14,15,16)/t5-,7-,8+,9+/m1/s1
InChIKeyLQVXWVQVRKQNGF-ZLNHGNLKSA-N
XLogP-1.58
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 5-1.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(5R,6S,7R,8R)-6,7,8-trihydroxy-4-oxonon-1-en-5-yl] hydrogen sulfate with MolForge

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Related Compounds

prop-2-enoic acid;5,6,7,8-tetrahydroxynon-1-en-4-one
CID 175305821
5-ethoxy-6-methylhept-1-en-4-one
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3-prop-2-enylhex-5-en-2-yl hydrogen sulfate
CID 141203293
1-methoxy-2-methylhex-5-en-3-one
CID 44719359
(Z)-2-propan-2-yl-3-prop-2-enylbut-2-enedioate
CID 23164246
2,3-disulfooxybutanedioic acid
CID 138674828
pent-1-en-3-yl hydrogen sulfate
CID 87155299
2-methylpropyl hydrogen sulfate;prop-2-enamide
CID 175239758
but-3-enoic acid;sulfuric acid
CID 87373537
(2S,3S,4S,5R)-hexane-2,3,4,5-tetrol
CID 92527383
propan-2-yl hydrogen sulfate;zirconium
CID 175368295
1-hydroxy-1-prop-2-enoxypropane-2-sulfonic acid
CID 91002893

Frequently Asked Questions

What is the IUPAC name of [(5R,6S,7R,8R)-6,7,8-trihydroxy-4-oxonon-1-en-5-yl] hydrogen sulfate?
The IUPAC name of [(5R,6S,7R,8R)-6,7,8-trihydroxy-4-oxonon-1-en-5-yl] hydrogen sulfate (CID 87593153) is [(5R,6S,7R,8R)-6,7,8-trihydroxy-4-oxonon-1-en-5-yl] hydrogen sulfate.
What is the SMILES notation for [(5R,6S,7R,8R)-6,7,8-trihydroxy-4-oxonon-1-en-5-yl] hydrogen sulfate?
The canonical SMILES for [(5R,6S,7R,8R)-6,7,8-trihydroxy-4-oxonon-1-en-5-yl] hydrogen sulfate is C=CCC(=O)[C@H](OS(=O)(=O)O)[C@@H](O)[C@H](O)[C@@H](C)O.
What is the InChIKey of [(5R,6S,7R,8R)-6,7,8-trihydroxy-4-oxonon-1-en-5-yl] hydrogen sulfate?
The InChIKey is LQVXWVQVRKQNGF-ZLNHGNLKSA-N. The full InChI is InChI=1S/C9H16O8S/c1-3-4-6(11)9(17-18(14,15)16)8(13)7(12)5(2)10/h3,5,7-10,12-13H,1,4H2,2H3,(H,14,15,16)/t5-,7-,8+,9+/m1/s1.
What are the key properties of [(5R,6S,7R,8R)-6,7,8-trihydroxy-4-oxonon-1-en-5-yl] hydrogen sulfate?
[(5R,6S,7R,8R)-6,7,8-trihydroxy-4-oxonon-1-en-5-yl] hydrogen sulfate has a molecular weight of 284.29 g/mol, XLogP of -1.58, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S,7R,8R)-6,7,8-trihydroxy-4-oxonon-1-en-5-yl] hydrogen sulfate is sourced from PubChem (CID 87593153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).