(1R,2R,8S)-1,2,4,8-tetrahydroxy-3,5,6,9-tetraoxatricyclo[6.1.0.02,4]nonan-7-one

C5H4O9 — CID 178014752

IUPAC(1R,2R,8S)-1,2,4,8-tetrahydroxy-3,5,6,9-tetraoxatricyclo[6.1.0.02,4]nonan-7-one
SMILESO=C1OOC2(O)O[C@]2(O)[C@]2(O)O[C@]12O
InChIInChI=1S/C5H4O9/c6-1-2(7)3(8,12-2)4(9)5(10,13-4)14-11-1/h7-10H/t2-,3-,4-,5?/m1/s1
InChIKeySLOIEODVTZYYDI-SOOFDHNKSA-N
MW208.08 g/mol
LogP-3.75
Rot. Bonds

About (1R,2R,8S)-1,2,4,8-tetrahydroxy-3,5,6,9-tetraoxatricyclo[6.1.0.02,4]nonan-7-one

(1R,2R,8S)-1,2,4,8-tetrahydroxy-3,5,6,9-tetraoxatricyclo[6.1.0.02,4]nonan-7-one (PubChem CID 178014752) has the molecular formula C5H4O9 and a molecular weight of 208.08 g/mol. Its IUPAC name is (1R,2R,8S)-1,2,4,8-tetrahydroxy-3,5,6,9-tetraoxatricyclo[6.1.0.02,4]nonan-7-one.

Molecular Properties

Compound Name(1R,2R,8S)-1,2,4,8-tetrahydroxy-3,5,6,9-tetraoxatricyclo[6.1.0.02,4]nonan-7-one
PubChem CID178014752
Molecular FormulaC5H4O9
Molecular Weight208.08 g/mol
Exact Mass207.99
IUPAC Name(1R,2R,8S)-1,2,4,8-tetrahydroxy-3,5,6,9-tetraoxatricyclo[6.1.0.02,4]nonan-7-one
SMILESO=C1OOC2(O)O[C@]2(O)[C@]2(O)O[C@]12O
InChIInChI=1S/C5H4O9/c6-1-2(7)3(8,12-2)4(9)5(10,13-4)14-11-1/h7-10H/t2-,3-,4-,5?/m1/s1
InChIKeySLOIEODVTZYYDI-SOOFDHNKSA-N
XLogP-3.75
TPSA141.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.08
LogP ≤ 5-3.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,8S)-1,2,4,8-tetrahydroxy-3,5,6,9-tetraoxatricyclo[6.1.0.02,4]nonan-7-one?
The IUPAC name of (1R,2R,8S)-1,2,4,8-tetrahydroxy-3,5,6,9-tetraoxatricyclo[6.1.0.02,4]nonan-7-one (CID 178014752) is (1R,2R,8S)-1,2,4,8-tetrahydroxy-3,5,6,9-tetraoxatricyclo[6.1.0.02,4]nonan-7-one.
What is the SMILES notation for (1R,2R,8S)-1,2,4,8-tetrahydroxy-3,5,6,9-tetraoxatricyclo[6.1.0.02,4]nonan-7-one?
The canonical SMILES for (1R,2R,8S)-1,2,4,8-tetrahydroxy-3,5,6,9-tetraoxatricyclo[6.1.0.02,4]nonan-7-one is O=C1OOC2(O)O[C@]2(O)[C@]2(O)O[C@]12O.
What is the InChIKey of (1R,2R,8S)-1,2,4,8-tetrahydroxy-3,5,6,9-tetraoxatricyclo[6.1.0.02,4]nonan-7-one?
The InChIKey is SLOIEODVTZYYDI-SOOFDHNKSA-N. The full InChI is InChI=1S/C5H4O9/c6-1-2(7)3(8,12-2)4(9)5(10,13-4)14-11-1/h7-10H/t2-,3-,4-,5?/m1/s1.
What are the key properties of (1R,2R,8S)-1,2,4,8-tetrahydroxy-3,5,6,9-tetraoxatricyclo[6.1.0.02,4]nonan-7-one?
(1R,2R,8S)-1,2,4,8-tetrahydroxy-3,5,6,9-tetraoxatricyclo[6.1.0.02,4]nonan-7-one has a molecular weight of 208.08 g/mol, XLogP of -3.75, 0 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,8S)-1,2,4,8-tetrahydroxy-3,5,6,9-tetraoxatricyclo[6.1.0.02,4]nonan-7-one is sourced from PubChem (CID 178014752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).