[(1S)-4',7,7a-trimethyl-2',5,5'-trioxospiro[1,3,6,7-tetrahydroindene-2,3'-oxolane]-1-yl] acetate

C17H20O6 — CID 122393000

IUPAC[(1S)-4',7,7a-trimethyl-2',5,5'-trioxospiro[1,3,6,7-tetrahydroindene-2,3'-oxolane]-1-yl] acetate
SMILESCC(=O)O[C@H]1C2(C)C(=CC(=O)CC2C)CC12C(=O)OC(=O)C2C
InChIInChI=1S/C17H20O6/c1-8-5-12(19)6-11-7-17(9(2)13(20)23-15(17)21)14(16(8,11)4)22-10(3)18/h6,8-9,14H,5,7H2,1-4H3/t8?,9?,14-,16?,17?/m0/s1
InChIKeyURGUVKXDLHOJHO-ANSNAWJMSA-N
MW320.34 g/mol
LogP1.57
Rot. Bonds1

About [(1S)-4',7,7a-trimethyl-2',5,5'-trioxospiro[1,3,6,7-tetrahydroindene-2,3'-oxolane]-1-yl] acetate

[(1S)-4',7,7a-trimethyl-2',5,5'-trioxospiro[1,3,6,7-tetrahydroindene-2,3'-oxolane]-1-yl] acetate (PubChem CID 122393000) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is [(1S)-4',7,7a-trimethyl-2',5,5'-trioxospiro[1,3,6,7-tetrahydroindene-2,3'-oxolane]-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-4',7,7a-trimethyl-2',5,5'-trioxospiro[1,3,6,7-tetrahydroindene-2,3'-oxolane]-1-yl] acetate
PubChem CID122393000
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name[(1S)-4',7,7a-trimethyl-2',5,5'-trioxospiro[1,3,6,7-tetrahydroindene-2,3'-oxolane]-1-yl] acetate
SMILESCC(=O)O[C@H]1C2(C)C(=CC(=O)CC2C)CC12C(=O)OC(=O)C2C
InChIInChI=1S/C17H20O6/c1-8-5-12(19)6-11-7-17(9(2)13(20)23-15(17)21)14(16(8,11)4)22-10(3)18/h6,8-9,14H,5,7H2,1-4H3/t8?,9?,14-,16?,17?/m0/s1
InChIKeyURGUVKXDLHOJHO-ANSNAWJMSA-N
XLogP1.57
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(1S)-4',7,7a-trimethyl-2',5,5'-trioxospiro[1,3,6,7-tetrahydroindene-2,3'-oxolane]-1-yl] acetate?
The IUPAC name of [(1S)-4',7,7a-trimethyl-2',5,5'-trioxospiro[1,3,6,7-tetrahydroindene-2,3'-oxolane]-1-yl] acetate (CID 122393000) is [(1S)-4',7,7a-trimethyl-2',5,5'-trioxospiro[1,3,6,7-tetrahydroindene-2,3'-oxolane]-1-yl] acetate.
What is the SMILES notation for [(1S)-4',7,7a-trimethyl-2',5,5'-trioxospiro[1,3,6,7-tetrahydroindene-2,3'-oxolane]-1-yl] acetate?
The canonical SMILES for [(1S)-4',7,7a-trimethyl-2',5,5'-trioxospiro[1,3,6,7-tetrahydroindene-2,3'-oxolane]-1-yl] acetate is CC(=O)O[C@H]1C2(C)C(=CC(=O)CC2C)CC12C(=O)OC(=O)C2C.
What is the InChIKey of [(1S)-4',7,7a-trimethyl-2',5,5'-trioxospiro[1,3,6,7-tetrahydroindene-2,3'-oxolane]-1-yl] acetate?
The InChIKey is URGUVKXDLHOJHO-ANSNAWJMSA-N. The full InChI is InChI=1S/C17H20O6/c1-8-5-12(19)6-11-7-17(9(2)13(20)23-15(17)21)14(16(8,11)4)22-10(3)18/h6,8-9,14H,5,7H2,1-4H3/t8?,9?,14-,16?,17?/m0/s1.
What are the key properties of [(1S)-4',7,7a-trimethyl-2',5,5'-trioxospiro[1,3,6,7-tetrahydroindene-2,3'-oxolane]-1-yl] acetate?
[(1S)-4',7,7a-trimethyl-2',5,5'-trioxospiro[1,3,6,7-tetrahydroindene-2,3'-oxolane]-1-yl] acetate has a molecular weight of 320.34 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4',7,7a-trimethyl-2',5,5'-trioxospiro[1,3,6,7-tetrahydroindene-2,3'-oxolane]-1-yl] acetate is sourced from PubChem (CID 122393000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).