(6R)-9-hydroxy-6-methyl-5,11-dioxabicyclo[8.1.0]undec-2-en-4-one

C10H14O4 — CID 139587183

IUPAC(6R)-9-hydroxy-6-methyl-5,11-dioxabicyclo[8.1.0]undec-2-en-4-one
SMILESC[C@@H]1CCC(O)C2OC2C=CC(=O)O1
InChIInChI=1S/C10H14O4/c1-6-2-3-7(11)10-8(14-10)4-5-9(12)13-6/h4-8,10-11H,2-3H2,1H3/t6-,7?,8?,10?/m1/s1
InChIKeyHTBJFEKXOKTOLI-ACUKJOMKSA-N
MW198.22 g/mol
LogP0.40
Rot. Bonds

About (6R)-9-hydroxy-6-methyl-5,11-dioxabicyclo[8.1.0]undec-2-en-4-one

(6R)-9-hydroxy-6-methyl-5,11-dioxabicyclo[8.1.0]undec-2-en-4-one (PubChem CID 139587183) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (6R)-9-hydroxy-6-methyl-5,11-dioxabicyclo[8.1.0]undec-2-en-4-one.

Molecular Properties

Compound Name(6R)-9-hydroxy-6-methyl-5,11-dioxabicyclo[8.1.0]undec-2-en-4-one
PubChem CID139587183
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(6R)-9-hydroxy-6-methyl-5,11-dioxabicyclo[8.1.0]undec-2-en-4-one
SMILESC[C@@H]1CCC(O)C2OC2C=CC(=O)O1
InChIInChI=1S/C10H14O4/c1-6-2-3-7(11)10-8(14-10)4-5-9(12)13-6/h4-8,10-11H,2-3H2,1H3/t6-,7?,8?,10?/m1/s1
InChIKeyHTBJFEKXOKTOLI-ACUKJOMKSA-N
XLogP0.40
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-9-hydroxy-6-methyl-5,11-dioxabicyclo[8.1.0]undec-2-en-4-one?
The IUPAC name of (6R)-9-hydroxy-6-methyl-5,11-dioxabicyclo[8.1.0]undec-2-en-4-one (CID 139587183) is (6R)-9-hydroxy-6-methyl-5,11-dioxabicyclo[8.1.0]undec-2-en-4-one.
What is the SMILES notation for (6R)-9-hydroxy-6-methyl-5,11-dioxabicyclo[8.1.0]undec-2-en-4-one?
The canonical SMILES for (6R)-9-hydroxy-6-methyl-5,11-dioxabicyclo[8.1.0]undec-2-en-4-one is C[C@@H]1CCC(O)C2OC2C=CC(=O)O1.
What is the InChIKey of (6R)-9-hydroxy-6-methyl-5,11-dioxabicyclo[8.1.0]undec-2-en-4-one?
The InChIKey is HTBJFEKXOKTOLI-ACUKJOMKSA-N. The full InChI is InChI=1S/C10H14O4/c1-6-2-3-7(11)10-8(14-10)4-5-9(12)13-6/h4-8,10-11H,2-3H2,1H3/t6-,7?,8?,10?/m1/s1.
What are the key properties of (6R)-9-hydroxy-6-methyl-5,11-dioxabicyclo[8.1.0]undec-2-en-4-one?
(6R)-9-hydroxy-6-methyl-5,11-dioxabicyclo[8.1.0]undec-2-en-4-one has a molecular weight of 198.22 g/mol, XLogP of 0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-9-hydroxy-6-methyl-5,11-dioxabicyclo[8.1.0]undec-2-en-4-one is sourced from PubChem (CID 139587183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).