4-[(2'R,3aR,5R,6aR)-3,3-dimethyl-2-oxospiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,5'-oxolane]-2'-yl]butanoic acid

C15H22O6 — CID 102234230

IUPAC4-[(2'R,3aR,5R,6aR)-3,3-dimethyl-2-oxospiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,5'-oxolane]-2'-yl]butanoic acid
SMILESCC1(C)C(=O)O[C@@H]2C[C@@]3(CC[C@@H](CCCC(=O)O)O3)O[C@@H]21
InChIInChI=1S/C15H22O6/c1-14(2)12-10(19-13(14)18)8-15(21-12)7-6-9(20-15)4-3-5-11(16)17/h9-10,12H,3-8H2,1-2H3,(H,16,17)/t9-,10-,12+,15-/m1/s1
InChIKeyIDJLZPUDOCRTJV-DSKWVYQCSA-N
MW298.34 g/mol
LogP1.86
Rot. Bonds4

About 4-[(2'R,3aR,5R,6aR)-3,3-dimethyl-2-oxospiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,5'-oxolane]-2'-yl]butanoic acid

4-[(2'R,3aR,5R,6aR)-3,3-dimethyl-2-oxospiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,5'-oxolane]-2'-yl]butanoic acid (PubChem CID 102234230) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-[(2'R,3aR,5R,6aR)-3,3-dimethyl-2-oxospiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,5'-oxolane]-2'-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2'R,3aR,5R,6aR)-3,3-dimethyl-2-oxospiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,5'-oxolane]-2'-yl]butanoic acid
PubChem CID102234230
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name4-[(2'R,3aR,5R,6aR)-3,3-dimethyl-2-oxospiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,5'-oxolane]-2'-yl]butanoic acid
SMILESCC1(C)C(=O)O[C@@H]2C[C@@]3(CC[C@@H](CCCC(=O)O)O3)O[C@@H]21
InChIInChI=1S/C15H22O6/c1-14(2)12-10(19-13(14)18)8-15(21-12)7-6-9(20-15)4-3-5-11(16)17/h9-10,12H,3-8H2,1-2H3,(H,16,17)/t9-,10-,12+,15-/m1/s1
InChIKeyIDJLZPUDOCRTJV-DSKWVYQCSA-N
XLogP1.86
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2'R,3aR,5R,6aR)-3,3-dimethyl-2-oxospiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,5'-oxolane]-2'-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2'R,3aR,5R,6aR)-3,3-dimethyl-2-oxospiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,5'-oxolane]-2'-yl]butanoic acid?
The IUPAC name of 4-[(2'R,3aR,5R,6aR)-3,3-dimethyl-2-oxospiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,5'-oxolane]-2'-yl]butanoic acid (CID 102234230) is 4-[(2'R,3aR,5R,6aR)-3,3-dimethyl-2-oxospiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,5'-oxolane]-2'-yl]butanoic acid.
What is the SMILES notation for 4-[(2'R,3aR,5R,6aR)-3,3-dimethyl-2-oxospiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,5'-oxolane]-2'-yl]butanoic acid?
The canonical SMILES for 4-[(2'R,3aR,5R,6aR)-3,3-dimethyl-2-oxospiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,5'-oxolane]-2'-yl]butanoic acid is CC1(C)C(=O)O[C@@H]2C[C@@]3(CC[C@@H](CCCC(=O)O)O3)O[C@@H]21.
What is the InChIKey of 4-[(2'R,3aR,5R,6aR)-3,3-dimethyl-2-oxospiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,5'-oxolane]-2'-yl]butanoic acid?
The InChIKey is IDJLZPUDOCRTJV-DSKWVYQCSA-N. The full InChI is InChI=1S/C15H22O6/c1-14(2)12-10(19-13(14)18)8-15(21-12)7-6-9(20-15)4-3-5-11(16)17/h9-10,12H,3-8H2,1-2H3,(H,16,17)/t9-,10-,12+,15-/m1/s1.
What are the key properties of 4-[(2'R,3aR,5R,6aR)-3,3-dimethyl-2-oxospiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,5'-oxolane]-2'-yl]butanoic acid?
4-[(2'R,3aR,5R,6aR)-3,3-dimethyl-2-oxospiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,5'-oxolane]-2'-yl]butanoic acid has a molecular weight of 298.34 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2'R,3aR,5R,6aR)-3,3-dimethyl-2-oxospiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,5'-oxolane]-2'-yl]butanoic acid is sourced from PubChem (CID 102234230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).