(4S,5R,7S,7aR)-7-hydroxy-4,5-dimethylspiro[4,5,7,7a-tetrahydro-1-benzofuran-6,4'-azetidine]-2,2'-dione

C12H15NO4 — CID 58668331

IUPAC(4S,5R,7S,7aR)-7-hydroxy-4,5-dimethylspiro[4,5,7,7a-tetrahydro-1-benzofuran-6,4'-azetidine]-2,2'-dione
SMILESC[C@@H]1C2=CC(=O)O[C@H]2[C@@H](O)C2(CC(=O)N2)[C@@H]1C
InChIInChI=1S/C12H15NO4/c1-5-6(2)12(4-8(14)13-12)11(16)10-7(5)3-9(15)17-10/h3,5-6,10-11,16H,4H2,1-2H3,(H,13,14)/t5-,6+,10+,11+,12?/m0/s1
InChIKeyFQMDIVVUNQAOLF-MDZMKMAFSA-N
MW237.25 g/mol
LogP-0.26
Rot. Bonds

About (4S,5R,7S,7aR)-7-hydroxy-4,5-dimethylspiro[4,5,7,7a-tetrahydro-1-benzofuran-6,4'-azetidine]-2,2'-dione

(4S,5R,7S,7aR)-7-hydroxy-4,5-dimethylspiro[4,5,7,7a-tetrahydro-1-benzofuran-6,4'-azetidine]-2,2'-dione (PubChem CID 58668331) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (4S,5R,7S,7aR)-7-hydroxy-4,5-dimethylspiro[4,5,7,7a-tetrahydro-1-benzofuran-6,4'-azetidine]-2,2'-dione.

Molecular Properties

Compound Name(4S,5R,7S,7aR)-7-hydroxy-4,5-dimethylspiro[4,5,7,7a-tetrahydro-1-benzofuran-6,4'-azetidine]-2,2'-dione
PubChem CID58668331
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(4S,5R,7S,7aR)-7-hydroxy-4,5-dimethylspiro[4,5,7,7a-tetrahydro-1-benzofuran-6,4'-azetidine]-2,2'-dione
SMILESC[C@@H]1C2=CC(=O)O[C@H]2[C@@H](O)C2(CC(=O)N2)[C@@H]1C
InChIInChI=1S/C12H15NO4/c1-5-6(2)12(4-8(14)13-12)11(16)10-7(5)3-9(15)17-10/h3,5-6,10-11,16H,4H2,1-2H3,(H,13,14)/t5-,6+,10+,11+,12?/m0/s1
InChIKeyFQMDIVVUNQAOLF-MDZMKMAFSA-N
XLogP-0.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,7S,7aR)-7-hydroxy-4,5-dimethylspiro[4,5,7,7a-tetrahydro-1-benzofuran-6,4'-azetidine]-2,2'-dione?
The IUPAC name of (4S,5R,7S,7aR)-7-hydroxy-4,5-dimethylspiro[4,5,7,7a-tetrahydro-1-benzofuran-6,4'-azetidine]-2,2'-dione (CID 58668331) is (4S,5R,7S,7aR)-7-hydroxy-4,5-dimethylspiro[4,5,7,7a-tetrahydro-1-benzofuran-6,4'-azetidine]-2,2'-dione.
What is the SMILES notation for (4S,5R,7S,7aR)-7-hydroxy-4,5-dimethylspiro[4,5,7,7a-tetrahydro-1-benzofuran-6,4'-azetidine]-2,2'-dione?
The canonical SMILES for (4S,5R,7S,7aR)-7-hydroxy-4,5-dimethylspiro[4,5,7,7a-tetrahydro-1-benzofuran-6,4'-azetidine]-2,2'-dione is C[C@@H]1C2=CC(=O)O[C@H]2[C@@H](O)C2(CC(=O)N2)[C@@H]1C.
What is the InChIKey of (4S,5R,7S,7aR)-7-hydroxy-4,5-dimethylspiro[4,5,7,7a-tetrahydro-1-benzofuran-6,4'-azetidine]-2,2'-dione?
The InChIKey is FQMDIVVUNQAOLF-MDZMKMAFSA-N. The full InChI is InChI=1S/C12H15NO4/c1-5-6(2)12(4-8(14)13-12)11(16)10-7(5)3-9(15)17-10/h3,5-6,10-11,16H,4H2,1-2H3,(H,13,14)/t5-,6+,10+,11+,12?/m0/s1.
What are the key properties of (4S,5R,7S,7aR)-7-hydroxy-4,5-dimethylspiro[4,5,7,7a-tetrahydro-1-benzofuran-6,4'-azetidine]-2,2'-dione?
(4S,5R,7S,7aR)-7-hydroxy-4,5-dimethylspiro[4,5,7,7a-tetrahydro-1-benzofuran-6,4'-azetidine]-2,2'-dione has a molecular weight of 237.25 g/mol, XLogP of -0.26, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,7S,7aR)-7-hydroxy-4,5-dimethylspiro[4,5,7,7a-tetrahydro-1-benzofuran-6,4'-azetidine]-2,2'-dione is sourced from PubChem (CID 58668331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).