(1S,7S,10R,11R)-6,9,10,11-tetrahydroxy-2,8-dioxabicyclo[5.3.1]undecane-3,5-dione

C9H12O8 — CID 67738360

IUPAC(1S,7S,10R,11R)-6,9,10,11-tetrahydroxy-2,8-dioxabicyclo[5.3.1]undecane-3,5-dione
SMILESO=C1CC(=O)C(O)[C@H]2OC(O)[C@H](O)[C@@H](O1)C2O
InChIInChI=1S/C9H12O8/c10-2-1-3(11)16-8-5(13)7(4(2)12)17-9(15)6(8)14/h4-9,12-15H,1H2/t4?,5?,6-,7-,8+,9?/m1/s1
InChIKeyWTKGIGLTWRHMQQ-PNQRVLNPSA-N
MW248.19 g/mol
LogP-3.33
Rot. Bonds

About (1S,7S,10R,11R)-6,9,10,11-tetrahydroxy-2,8-dioxabicyclo[5.3.1]undecane-3,5-dione

(1S,7S,10R,11R)-6,9,10,11-tetrahydroxy-2,8-dioxabicyclo[5.3.1]undecane-3,5-dione (PubChem CID 67738360) has the molecular formula C9H12O8 and a molecular weight of 248.19 g/mol. Its IUPAC name is (1S,7S,10R,11R)-6,9,10,11-tetrahydroxy-2,8-dioxabicyclo[5.3.1]undecane-3,5-dione.

Molecular Properties

Compound Name(1S,7S,10R,11R)-6,9,10,11-tetrahydroxy-2,8-dioxabicyclo[5.3.1]undecane-3,5-dione
PubChem CID67738360
Molecular FormulaC9H12O8
Molecular Weight248.19 g/mol
Exact Mass248.05
IUPAC Name(1S,7S,10R,11R)-6,9,10,11-tetrahydroxy-2,8-dioxabicyclo[5.3.1]undecane-3,5-dione
SMILESO=C1CC(=O)C(O)[C@H]2OC(O)[C@H](O)[C@@H](O1)C2O
InChIInChI=1S/C9H12O8/c10-2-1-3(11)16-8-5(13)7(4(2)12)17-9(15)6(8)14/h4-9,12-15H,1H2/t4?,5?,6-,7-,8+,9?/m1/s1
InChIKeyWTKGIGLTWRHMQQ-PNQRVLNPSA-N
XLogP-3.33
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-3.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,10R,11R)-6,9,10,11-tetrahydroxy-2,8-dioxabicyclo[5.3.1]undecane-3,5-dione?
The IUPAC name of (1S,7S,10R,11R)-6,9,10,11-tetrahydroxy-2,8-dioxabicyclo[5.3.1]undecane-3,5-dione (CID 67738360) is (1S,7S,10R,11R)-6,9,10,11-tetrahydroxy-2,8-dioxabicyclo[5.3.1]undecane-3,5-dione.
What is the SMILES notation for (1S,7S,10R,11R)-6,9,10,11-tetrahydroxy-2,8-dioxabicyclo[5.3.1]undecane-3,5-dione?
The canonical SMILES for (1S,7S,10R,11R)-6,9,10,11-tetrahydroxy-2,8-dioxabicyclo[5.3.1]undecane-3,5-dione is O=C1CC(=O)C(O)[C@H]2OC(O)[C@H](O)[C@@H](O1)C2O.
What is the InChIKey of (1S,7S,10R,11R)-6,9,10,11-tetrahydroxy-2,8-dioxabicyclo[5.3.1]undecane-3,5-dione?
The InChIKey is WTKGIGLTWRHMQQ-PNQRVLNPSA-N. The full InChI is InChI=1S/C9H12O8/c10-2-1-3(11)16-8-5(13)7(4(2)12)17-9(15)6(8)14/h4-9,12-15H,1H2/t4?,5?,6-,7-,8+,9?/m1/s1.
What are the key properties of (1S,7S,10R,11R)-6,9,10,11-tetrahydroxy-2,8-dioxabicyclo[5.3.1]undecane-3,5-dione?
(1S,7S,10R,11R)-6,9,10,11-tetrahydroxy-2,8-dioxabicyclo[5.3.1]undecane-3,5-dione has a molecular weight of 248.19 g/mol, XLogP of -3.33, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,10R,11R)-6,9,10,11-tetrahydroxy-2,8-dioxabicyclo[5.3.1]undecane-3,5-dione is sourced from PubChem (CID 67738360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).