(1R,2R,4R,5S,7R)-9,9-dimethylspiro[3,8,10-trioxatricyclo[5.3.0.02,4]decane-5,5'-oxolane]-2'-one

C12H16O5 — CID 102404948

IUPAC(1R,2R,4R,5S,7R)-9,9-dimethylspiro[3,8,10-trioxatricyclo[5.3.0.02,4]decane-5,5'-oxolane]-2'-one
SMILESCC1(C)O[C@H]2[C@H]3O[C@H]3[C@]3(CCC(=O)O3)C[C@H]2O1
InChIInChI=1S/C12H16O5/c1-11(2)15-6-5-12(4-3-7(13)16-12)10-9(14-10)8(6)17-11/h6,8-10H,3-5H2,1-2H3/t6-,8-,9-,10-,12+/m1/s1
InChIKeyRZJWQZZIDVDJMK-ZYJZCQHASA-N
MW240.25 g/mol
LogP0.75
Rot. Bonds

About (1R,2R,4R,5S,7R)-9,9-dimethylspiro[3,8,10-trioxatricyclo[5.3.0.02,4]decane-5,5'-oxolane]-2'-one

(1R,2R,4R,5S,7R)-9,9-dimethylspiro[3,8,10-trioxatricyclo[5.3.0.02,4]decane-5,5'-oxolane]-2'-one (PubChem CID 102404948) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (1R,2R,4R,5S,7R)-9,9-dimethylspiro[3,8,10-trioxatricyclo[5.3.0.02,4]decane-5,5'-oxolane]-2'-one.

Molecular Properties

Compound Name(1R,2R,4R,5S,7R)-9,9-dimethylspiro[3,8,10-trioxatricyclo[5.3.0.02,4]decane-5,5'-oxolane]-2'-one
PubChem CID102404948
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(1R,2R,4R,5S,7R)-9,9-dimethylspiro[3,8,10-trioxatricyclo[5.3.0.02,4]decane-5,5'-oxolane]-2'-one
SMILESCC1(C)O[C@H]2[C@H]3O[C@H]3[C@]3(CCC(=O)O3)C[C@H]2O1
InChIInChI=1S/C12H16O5/c1-11(2)15-6-5-12(4-3-7(13)16-12)10-9(14-10)8(6)17-11/h6,8-10H,3-5H2,1-2H3/t6-,8-,9-,10-,12+/m1/s1
InChIKeyRZJWQZZIDVDJMK-ZYJZCQHASA-N
XLogP0.75
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1R,2R,4R,5S,7R)-9,9-dimethylspiro[3,8,10-trioxatricyclo[5.3.0.02,4]decane-5,5'-oxolane]-2'-one?
The IUPAC name of (1R,2R,4R,5S,7R)-9,9-dimethylspiro[3,8,10-trioxatricyclo[5.3.0.02,4]decane-5,5'-oxolane]-2'-one (CID 102404948) is (1R,2R,4R,5S,7R)-9,9-dimethylspiro[3,8,10-trioxatricyclo[5.3.0.02,4]decane-5,5'-oxolane]-2'-one.
What is the SMILES notation for (1R,2R,4R,5S,7R)-9,9-dimethylspiro[3,8,10-trioxatricyclo[5.3.0.02,4]decane-5,5'-oxolane]-2'-one?
The canonical SMILES for (1R,2R,4R,5S,7R)-9,9-dimethylspiro[3,8,10-trioxatricyclo[5.3.0.02,4]decane-5,5'-oxolane]-2'-one is CC1(C)O[C@H]2[C@H]3O[C@H]3[C@]3(CCC(=O)O3)C[C@H]2O1.
What is the InChIKey of (1R,2R,4R,5S,7R)-9,9-dimethylspiro[3,8,10-trioxatricyclo[5.3.0.02,4]decane-5,5'-oxolane]-2'-one?
The InChIKey is RZJWQZZIDVDJMK-ZYJZCQHASA-N. The full InChI is InChI=1S/C12H16O5/c1-11(2)15-6-5-12(4-3-7(13)16-12)10-9(14-10)8(6)17-11/h6,8-10H,3-5H2,1-2H3/t6-,8-,9-,10-,12+/m1/s1.
What are the key properties of (1R,2R,4R,5S,7R)-9,9-dimethylspiro[3,8,10-trioxatricyclo[5.3.0.02,4]decane-5,5'-oxolane]-2'-one?
(1R,2R,4R,5S,7R)-9,9-dimethylspiro[3,8,10-trioxatricyclo[5.3.0.02,4]decane-5,5'-oxolane]-2'-one has a molecular weight of 240.25 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5S,7R)-9,9-dimethylspiro[3,8,10-trioxatricyclo[5.3.0.02,4]decane-5,5'-oxolane]-2'-one is sourced from PubChem (CID 102404948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).