(1S,3R,9S,10R)-9-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione

C10H14O5 — CID 3083078

IUPAC(1S,3R,9S,10R)-9-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione
SMILESC[C@@H]1C[C@@H]2O[C@@H]2[C@@H](O)CC(=O)CC(=O)O1
InChIInChI=1S/C10H14O5/c1-5-2-8-10(15-8)7(12)3-6(11)4-9(13)14-5/h5,7-8,10,12H,2-4H2,1H3/t5-,7+,8+,10-/m1/s1
InChIKeyXYYINJYPZZOQLA-RKBOWSCOSA-N
MW214.22 g/mol
LogP-0.20
Rot. Bonds

About (1S,3R,9S,10R)-9-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione

(1S,3R,9S,10R)-9-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione (PubChem CID 3083078) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (1S,3R,9S,10R)-9-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione.

Molecular Properties

Compound Name(1S,3R,9S,10R)-9-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione
PubChem CID3083078
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(1S,3R,9S,10R)-9-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione
SMILESC[C@@H]1C[C@@H]2O[C@@H]2[C@@H](O)CC(=O)CC(=O)O1
InChIInChI=1S/C10H14O5/c1-5-2-8-10(15-8)7(12)3-6(11)4-9(13)14-5/h5,7-8,10,12H,2-4H2,1H3/t5-,7+,8+,10-/m1/s1
InChIKeyXYYINJYPZZOQLA-RKBOWSCOSA-N
XLogP-0.20
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,9S,10R)-9-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione?
The IUPAC name of (1S,3R,9S,10R)-9-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione (CID 3083078) is (1S,3R,9S,10R)-9-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione.
What is the SMILES notation for (1S,3R,9S,10R)-9-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione?
The canonical SMILES for (1S,3R,9S,10R)-9-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione is C[C@@H]1C[C@@H]2O[C@@H]2[C@@H](O)CC(=O)CC(=O)O1.
What is the InChIKey of (1S,3R,9S,10R)-9-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione?
The InChIKey is XYYINJYPZZOQLA-RKBOWSCOSA-N. The full InChI is InChI=1S/C10H14O5/c1-5-2-8-10(15-8)7(12)3-6(11)4-9(13)14-5/h5,7-8,10,12H,2-4H2,1H3/t5-,7+,8+,10-/m1/s1.
What are the key properties of (1S,3R,9S,10R)-9-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione?
(1S,3R,9S,10R)-9-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione has a molecular weight of 214.22 g/mol, XLogP of -0.20, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,9S,10R)-9-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione is sourced from PubChem (CID 3083078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).