spiro[3-oxabicyclo[3.2.0]heptane-6,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.3.1]nonane-7,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone

C30H24O18 — CID 161421188

IUPACspiro[3-oxabicyclo[3.2.0]heptane-6,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.3.1]nonane-7,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone
SMILESO=C1CC2(CC3C(=O)OC(=O)C32)C(=O)O1.O=C1CC2(CC3CC(C2)C(=O)OC3=O)C(=O)O1.O=C1CC2(CC3CC2C(=O)OC3=O)C(=O)O1
InChIInChI=1S/C11H10O6.C10H8O6.C9H6O6/c12-7-4-11(10(15)16-7)2-5-1-6(3-11)9(14)17-8(5)13;11-6-3-10(9(14)15-6)2-4-1-5(10)8(13)16-7(4)12;10-4-2-9(8(13)14-4)1-3-5(9)7(12)15-6(3)11/h5-6H,1-4H2;4-5H,1-3H2;3,5H,1-2H2
InChIKeyVWTICLDHLHJZGL-UHFFFAOYSA-N
MW672.50 g/mol
LogP-1.33
Rot. Bonds

About spiro[3-oxabicyclo[3.2.0]heptane-6,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.3.1]nonane-7,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone

spiro[3-oxabicyclo[3.2.0]heptane-6,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.3.1]nonane-7,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone (PubChem CID 161421188) has the molecular formula C30H24O18 and a molecular weight of 672.50 g/mol. Its IUPAC name is spiro[3-oxabicyclo[3.2.0]heptane-6,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.3.1]nonane-7,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone.

Molecular Properties

Compound Namespiro[3-oxabicyclo[3.2.0]heptane-6,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.3.1]nonane-7,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone
PubChem CID161421188
Molecular FormulaC30H24O18
Molecular Weight672.50 g/mol
Exact Mass672.10
IUPAC Namespiro[3-oxabicyclo[3.2.0]heptane-6,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.3.1]nonane-7,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone
SMILESO=C1CC2(CC3C(=O)OC(=O)C32)C(=O)O1.O=C1CC2(CC3CC(C2)C(=O)OC3=O)C(=O)O1.O=C1CC2(CC3CC2C(=O)OC3=O)C(=O)O1
InChIInChI=1S/C11H10O6.C10H8O6.C9H6O6/c12-7-4-11(10(15)16-7)2-5-1-6(3-11)9(14)17-8(5)13;11-6-3-10(9(14)15-6)2-4-1-5(10)8(13)16-7(4)12;10-4-2-9(8(13)14-4)1-3-5(9)7(12)15-6(3)11/h5-6H,1-4H2;4-5H,1-3H2;3,5H,1-2H2
InChIKeyVWTICLDHLHJZGL-UHFFFAOYSA-N
XLogP-1.33
TPSA260.22 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.50
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze spiro[3-oxabicyclo[3.2.0]heptane-6,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.3.1]nonane-7,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of spiro[3-oxabicyclo[3.2.0]heptane-6,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.3.1]nonane-7,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone?
The IUPAC name of spiro[3-oxabicyclo[3.2.0]heptane-6,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.3.1]nonane-7,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone (CID 161421188) is spiro[3-oxabicyclo[3.2.0]heptane-6,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.3.1]nonane-7,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone.
What is the SMILES notation for spiro[3-oxabicyclo[3.2.0]heptane-6,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.3.1]nonane-7,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone?
The canonical SMILES for spiro[3-oxabicyclo[3.2.0]heptane-6,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.3.1]nonane-7,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone is O=C1CC2(CC3C(=O)OC(=O)C32)C(=O)O1.O=C1CC2(CC3CC(C2)C(=O)OC3=O)C(=O)O1.O=C1CC2(CC3CC2C(=O)OC3=O)C(=O)O1.
What is the InChIKey of spiro[3-oxabicyclo[3.2.0]heptane-6,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.3.1]nonane-7,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone?
The InChIKey is VWTICLDHLHJZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6.C10H8O6.C9H6O6/c12-7-4-11(10(15)16-7)2-5-1-6(3-11)9(14)17-8(5)13;11-6-3-10(9(14)15-6)2-4-1-5(10)8(13)16-7(4)12;10-4-2-9(8(13)14-4)1-3-5(9)7(12)15-6(3)11/h5-6H,1-4H2;4-5H,1-3H2;3,5H,1-2H2.
What are the key properties of spiro[3-oxabicyclo[3.2.0]heptane-6,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.3.1]nonane-7,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone?
spiro[3-oxabicyclo[3.2.0]heptane-6,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.3.1]nonane-7,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone has a molecular weight of 672.50 g/mol, XLogP of -1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3-oxabicyclo[3.2.0]heptane-6,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.3.1]nonane-7,3'-oxolane]-2,2',4,5'-tetrone;spiro[3-oxabicyclo[3.2.1]octane-6,3'-oxolane]-2,2',4,5'-tetrone is sourced from PubChem (CID 161421188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).