(1'S,6'R)-2,2-dimethylspiro[1,3-dioxane-5,7'-bicyclo[4.1.0]heptane]-4,6-dione

C12H16O4 — CID 10944094

IUPAC(1'S,6'R)-2,2-dimethylspiro[1,3-dioxane-5,7'-bicyclo[4.1.0]heptane]-4,6-dione
SMILESCC1(C)OC(=O)C2(C(=O)O1)[C@@H]1CCCC[C@@H]12
InChIInChI=1S/C12H16O4/c1-11(2)15-9(13)12(10(14)16-11)7-5-3-4-6-8(7)12/h7-8H,3-6H2,1-2H3/t7-,8+
InChIKeyOBTXITMKHURLMT-OCAPTIKFSA-N
MW224.26 g/mol
LogP1.63
Rot. Bonds

About (1'S,6'R)-2,2-dimethylspiro[1,3-dioxane-5,7'-bicyclo[4.1.0]heptane]-4,6-dione

(1'S,6'R)-2,2-dimethylspiro[1,3-dioxane-5,7'-bicyclo[4.1.0]heptane]-4,6-dione (PubChem CID 10944094) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1'S,6'R)-2,2-dimethylspiro[1,3-dioxane-5,7'-bicyclo[4.1.0]heptane]-4,6-dione.

Molecular Properties

Compound Name(1'S,6'R)-2,2-dimethylspiro[1,3-dioxane-5,7'-bicyclo[4.1.0]heptane]-4,6-dione
PubChem CID10944094
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1'S,6'R)-2,2-dimethylspiro[1,3-dioxane-5,7'-bicyclo[4.1.0]heptane]-4,6-dione
SMILESCC1(C)OC(=O)C2(C(=O)O1)[C@@H]1CCCC[C@@H]12
InChIInChI=1S/C12H16O4/c1-11(2)15-9(13)12(10(14)16-11)7-5-3-4-6-8(7)12/h7-8H,3-6H2,1-2H3/t7-,8+
InChIKeyOBTXITMKHURLMT-OCAPTIKFSA-N
XLogP1.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1'S,6'R)-2,2-dimethylspiro[1,3-dioxane-5,7'-bicyclo[4.1.0]heptane]-4,6-dione?
The IUPAC name of (1'S,6'R)-2,2-dimethylspiro[1,3-dioxane-5,7'-bicyclo[4.1.0]heptane]-4,6-dione (CID 10944094) is (1'S,6'R)-2,2-dimethylspiro[1,3-dioxane-5,7'-bicyclo[4.1.0]heptane]-4,6-dione.
What is the SMILES notation for (1'S,6'R)-2,2-dimethylspiro[1,3-dioxane-5,7'-bicyclo[4.1.0]heptane]-4,6-dione?
The canonical SMILES for (1'S,6'R)-2,2-dimethylspiro[1,3-dioxane-5,7'-bicyclo[4.1.0]heptane]-4,6-dione is CC1(C)OC(=O)C2(C(=O)O1)[C@@H]1CCCC[C@@H]12.
What is the InChIKey of (1'S,6'R)-2,2-dimethylspiro[1,3-dioxane-5,7'-bicyclo[4.1.0]heptane]-4,6-dione?
The InChIKey is OBTXITMKHURLMT-OCAPTIKFSA-N. The full InChI is InChI=1S/C12H16O4/c1-11(2)15-9(13)12(10(14)16-11)7-5-3-4-6-8(7)12/h7-8H,3-6H2,1-2H3/t7-,8+.
What are the key properties of (1'S,6'R)-2,2-dimethylspiro[1,3-dioxane-5,7'-bicyclo[4.1.0]heptane]-4,6-dione?
(1'S,6'R)-2,2-dimethylspiro[1,3-dioxane-5,7'-bicyclo[4.1.0]heptane]-4,6-dione has a molecular weight of 224.26 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,6'R)-2,2-dimethylspiro[1,3-dioxane-5,7'-bicyclo[4.1.0]heptane]-4,6-dione is sourced from PubChem (CID 10944094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).