(6S)-6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.1]hept-2-ene]-2,5-dione

C11H12O4 — CID 58003185

IUPAC(6S)-6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.1]hept-2-ene]-2,5-dione
SMILESC[C@@H]1OC(=O)C2(CC3C=CC2C3)OC1=O
InChIInChI=1S/C11H12O4/c1-6-9(12)15-11(10(13)14-6)5-7-2-3-8(11)4-7/h2-3,6-8H,4-5H2,1H3/t6-,7?,8?,11?/m0/s1
InChIKeyBXHSHGSKMVXJSZ-YGLURRBZSA-N
MW208.21 g/mol
LogP0.81
Rot. Bonds

About (6S)-6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.1]hept-2-ene]-2,5-dione

(6S)-6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.1]hept-2-ene]-2,5-dione (PubChem CID 58003185) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (6S)-6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.1]hept-2-ene]-2,5-dione.

Molecular Properties

Compound Name(6S)-6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.1]hept-2-ene]-2,5-dione
PubChem CID58003185
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(6S)-6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.1]hept-2-ene]-2,5-dione
SMILESC[C@@H]1OC(=O)C2(CC3C=CC2C3)OC1=O
InChIInChI=1S/C11H12O4/c1-6-9(12)15-11(10(13)14-6)5-7-2-3-8(11)4-7/h2-3,6-8H,4-5H2,1H3/t6-,7?,8?,11?/m0/s1
InChIKeyBXHSHGSKMVXJSZ-YGLURRBZSA-N
XLogP0.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.1]hept-2-ene]-2,5-dione?
The IUPAC name of (6S)-6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.1]hept-2-ene]-2,5-dione (CID 58003185) is (6S)-6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.1]hept-2-ene]-2,5-dione.
What is the SMILES notation for (6S)-6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.1]hept-2-ene]-2,5-dione?
The canonical SMILES for (6S)-6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.1]hept-2-ene]-2,5-dione is C[C@@H]1OC(=O)C2(CC3C=CC2C3)OC1=O.
What is the InChIKey of (6S)-6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.1]hept-2-ene]-2,5-dione?
The InChIKey is BXHSHGSKMVXJSZ-YGLURRBZSA-N. The full InChI is InChI=1S/C11H12O4/c1-6-9(12)15-11(10(13)14-6)5-7-2-3-8(11)4-7/h2-3,6-8H,4-5H2,1H3/t6-,7?,8?,11?/m0/s1.
What are the key properties of (6S)-6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.1]hept-2-ene]-2,5-dione?
(6S)-6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.1]hept-2-ene]-2,5-dione has a molecular weight of 208.21 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methylspiro[1,4-dioxane-3,5'-bicyclo[2.2.1]hept-2-ene]-2,5-dione is sourced from PubChem (CID 58003185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).