ethyl [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen phosphate

C8H17O9P — CID 142806932

IUPACethyl [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen phosphate
SMILESCCOP(=O)(O)O[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H17O9P/c1-2-16-18(14,15)17-6(4-10)8(13)7(12)5(11)3-9/h4-9,11-13H,2-3H2,1H3,(H,14,15)/t5-,6-,7-,8-/m1/s1
InChIKeyMJZSSGJERWBHAJ-WCTZXXKLSA-N
MW288.19 g/mol
LogP-2.22
Rot. Bonds9

About ethyl [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen phosphate

ethyl [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen phosphate (PubChem CID 142806932) has the molecular formula C8H17O9P and a molecular weight of 288.19 g/mol. Its IUPAC name is ethyl [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Nameethyl [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen phosphate
PubChem CID142806932
Molecular FormulaC8H17O9P
Molecular Weight288.19 g/mol
Exact Mass288.06
IUPAC Nameethyl [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen phosphate
SMILESCCOP(=O)(O)O[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H17O9P/c1-2-16-18(14,15)17-6(4-10)8(13)7(12)5(11)3-9/h4-9,11-13H,2-3H2,1H3,(H,14,15)/t5-,6-,7-,8-/m1/s1
InChIKeyMJZSSGJERWBHAJ-WCTZXXKLSA-N
XLogP-2.22
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 5-2.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen phosphate?
The IUPAC name of ethyl [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen phosphate (CID 142806932) is ethyl [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen phosphate.
What is the SMILES notation for ethyl [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen phosphate?
The canonical SMILES for ethyl [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen phosphate is CCOP(=O)(O)O[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of ethyl [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen phosphate?
The InChIKey is MJZSSGJERWBHAJ-WCTZXXKLSA-N. The full InChI is InChI=1S/C8H17O9P/c1-2-16-18(14,15)17-6(4-10)8(13)7(12)5(11)3-9/h4-9,11-13H,2-3H2,1H3,(H,14,15)/t5-,6-,7-,8-/m1/s1.
What are the key properties of ethyl [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen phosphate?
ethyl [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen phosphate has a molecular weight of 288.19 g/mol, XLogP of -2.22, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen phosphate is sourced from PubChem (CID 142806932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).