(4R,5S,6R)-2,7,8-trioxabicyclo[4.2.0]octane-1,4,5,6-tetrol

C5H8O7 — CID 141078298

IUPAC(4R,5S,6R)-2,7,8-trioxabicyclo[4.2.0]octane-1,4,5,6-tetrol
SMILESO[C@@H]1COC2(O)OO[C@]2(O)[C@H]1O
InChIInChI=1S/C5H8O7/c6-2-1-10-5(9)4(8,3(2)7)11-12-5/h2-3,6-9H,1H2/t2-,3+,4-,5?/m1/s1
InChIKeyRHHWEJQLLOLUKZ-IOVATXLUSA-N
MW180.11 g/mol
LogP-2.97
Rot. Bonds

About (4R,5S,6R)-2,7,8-trioxabicyclo[4.2.0]octane-1,4,5,6-tetrol

(4R,5S,6R)-2,7,8-trioxabicyclo[4.2.0]octane-1,4,5,6-tetrol (PubChem CID 141078298) has the molecular formula C5H8O7 and a molecular weight of 180.11 g/mol. Its IUPAC name is (4R,5S,6R)-2,7,8-trioxabicyclo[4.2.0]octane-1,4,5,6-tetrol.

Molecular Properties

Compound Name(4R,5S,6R)-2,7,8-trioxabicyclo[4.2.0]octane-1,4,5,6-tetrol
PubChem CID141078298
Molecular FormulaC5H8O7
Molecular Weight180.11 g/mol
Exact Mass180.03
IUPAC Name(4R,5S,6R)-2,7,8-trioxabicyclo[4.2.0]octane-1,4,5,6-tetrol
SMILESO[C@@H]1COC2(O)OO[C@]2(O)[C@H]1O
InChIInChI=1S/C5H8O7/c6-2-1-10-5(9)4(8,3(2)7)11-12-5/h2-3,6-9H,1H2/t2-,3+,4-,5?/m1/s1
InChIKeyRHHWEJQLLOLUKZ-IOVATXLUSA-N
XLogP-2.97
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.11
LogP ≤ 5-2.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R,5R)-2-methyloxane-2,3,3,4,5-pentol
CID 102312079
(3S,4S,5R)-2-methyloxane-2,3,4,5-tetrol
CID 102453556
(2R,3R,4S)-2-(1,2-dihydroxyethyl)oxolane-2,3,4-triol
CID 130875054
8-methyl-1,7-dioxaspiro[4.4]nonane-3,4,8-triol
CID 78173804
(4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71751872
(3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol
CID 90472720
(4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 22814148
(3S,4R,5S)-2,3,4,5-tetrahydroxyoxane-2-carboxylic acid
CID 10313506
(2S,3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971021
(2R,4R,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 131156074
(2R,4R,5R)-3,3-difluorooxane-2,4,5-triol
CID 10855910
4-oxaspiro[2.5]octane-6,7,8-triol
CID 123215793

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-2,7,8-trioxabicyclo[4.2.0]octane-1,4,5,6-tetrol?
The IUPAC name of (4R,5S,6R)-2,7,8-trioxabicyclo[4.2.0]octane-1,4,5,6-tetrol (CID 141078298) is (4R,5S,6R)-2,7,8-trioxabicyclo[4.2.0]octane-1,4,5,6-tetrol.
What is the SMILES notation for (4R,5S,6R)-2,7,8-trioxabicyclo[4.2.0]octane-1,4,5,6-tetrol?
The canonical SMILES for (4R,5S,6R)-2,7,8-trioxabicyclo[4.2.0]octane-1,4,5,6-tetrol is O[C@@H]1COC2(O)OO[C@]2(O)[C@H]1O.
What is the InChIKey of (4R,5S,6R)-2,7,8-trioxabicyclo[4.2.0]octane-1,4,5,6-tetrol?
The InChIKey is RHHWEJQLLOLUKZ-IOVATXLUSA-N. The full InChI is InChI=1S/C5H8O7/c6-2-1-10-5(9)4(8,3(2)7)11-12-5/h2-3,6-9H,1H2/t2-,3+,4-,5?/m1/s1.
What are the key properties of (4R,5S,6R)-2,7,8-trioxabicyclo[4.2.0]octane-1,4,5,6-tetrol?
(4R,5S,6R)-2,7,8-trioxabicyclo[4.2.0]octane-1,4,5,6-tetrol has a molecular weight of 180.11 g/mol, XLogP of -2.97, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-2,7,8-trioxabicyclo[4.2.0]octane-1,4,5,6-tetrol is sourced from PubChem (CID 141078298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).