[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(3-oxoprop-2-enyl)oxan-2-yl]methyl hydrogen sulfate

C9H14O9S — CID 57234795

IUPAC[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(3-oxoprop-2-enyl)oxan-2-yl]methyl hydrogen sulfate
SMILESO=C=CC[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H14O9S/c10-3-1-2-5-7(11)9(13)8(12)6(18-5)4-17-19(14,15)16/h1,5-9,11-13H,2,4H2,(H,14,15,16)/t5-,6+,7+,8+,9+/m0/s1
InChIKeyDZFMWWBMHBCESZ-XDQCBXAXSA-N
MW298.27 g/mol
LogP-2.57
Rot. Bonds5

About [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(3-oxoprop-2-enyl)oxan-2-yl]methyl hydrogen sulfate

[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(3-oxoprop-2-enyl)oxan-2-yl]methyl hydrogen sulfate (PubChem CID 57234795) has the molecular formula C9H14O9S and a molecular weight of 298.27 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(3-oxoprop-2-enyl)oxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(3-oxoprop-2-enyl)oxan-2-yl]methyl hydrogen sulfate
PubChem CID57234795
Molecular FormulaC9H14O9S
Molecular Weight298.27 g/mol
Exact Mass298.04
IUPAC Name[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(3-oxoprop-2-enyl)oxan-2-yl]methyl hydrogen sulfate
SMILESO=C=CC[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H14O9S/c10-3-1-2-5-7(11)9(13)8(12)6(18-5)4-17-19(14,15)16/h1,5-9,11-13H,2,4H2,(H,14,15,16)/t5-,6+,7+,8+,9+/m0/s1
InChIKeyDZFMWWBMHBCESZ-XDQCBXAXSA-N
XLogP-2.57
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 5-2.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(3-oxoprop-2-enyl)oxan-2-yl]methyl hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(3-oxoprop-2-enyl)oxan-2-yl]methyl hydrogen sulfate?
The IUPAC name of [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(3-oxoprop-2-enyl)oxan-2-yl]methyl hydrogen sulfate (CID 57234795) is [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(3-oxoprop-2-enyl)oxan-2-yl]methyl hydrogen sulfate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(3-oxoprop-2-enyl)oxan-2-yl]methyl hydrogen sulfate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(3-oxoprop-2-enyl)oxan-2-yl]methyl hydrogen sulfate is O=C=CC[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(3-oxoprop-2-enyl)oxan-2-yl]methyl hydrogen sulfate?
The InChIKey is DZFMWWBMHBCESZ-XDQCBXAXSA-N. The full InChI is InChI=1S/C9H14O9S/c10-3-1-2-5-7(11)9(13)8(12)6(18-5)4-17-19(14,15)16/h1,5-9,11-13H,2,4H2,(H,14,15,16)/t5-,6+,7+,8+,9+/m0/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(3-oxoprop-2-enyl)oxan-2-yl]methyl hydrogen sulfate?
[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(3-oxoprop-2-enyl)oxan-2-yl]methyl hydrogen sulfate has a molecular weight of 298.27 g/mol, XLogP of -2.57, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(3-oxoprop-2-enyl)oxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 57234795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).