[(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C22H24O4 — CID 155602824

IUPAC[(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(O[C@@H]1[C@@H]2OC[C@H](CC13Cc1ccccc1C3)O2)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C22H24O4/c23-20(18-8-13-5-6-14(18)7-13)26-19-21-24-12-17(25-21)11-22(19)9-15-3-1-2-4-16(15)10-22/h1-6,13-14,17-19,21H,7-12H2/t13-,14+,17+,18-,19-,21-/m1/s1
InChIKeyDCTHXWSKQMDMNF-SYSJQWHSSA-N
MW352.43 g/mol
LogP3.04
Rot. Bonds2

About [(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

[(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 155602824) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is [(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID155602824
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name[(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(O[C@@H]1[C@@H]2OC[C@H](CC13Cc1ccccc1C3)O2)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C22H24O4/c23-20(18-8-13-5-6-14(18)7-13)26-19-21-24-12-17(25-21)11-22(19)9-15-3-1-2-4-16(15)10-22/h1-6,13-14,17-19,21H,7-12H2/t13-,14+,17+,18-,19-,21-/m1/s1
InChIKeyDCTHXWSKQMDMNF-SYSJQWHSSA-N
XLogP3.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 155602824) is [(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(O[C@@H]1[C@@H]2OC[C@H](CC13Cc1ccccc1C3)O2)[C@@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of [(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DCTHXWSKQMDMNF-SYSJQWHSSA-N. The full InChI is InChI=1S/C22H24O4/c23-20(18-8-13-5-6-14(18)7-13)26-19-21-24-12-17(25-21)11-22(19)9-15-3-1-2-4-16(15)10-22/h1-6,13-14,17-19,21H,7-12H2/t13-,14+,17+,18-,19-,21-/m1/s1.
What are the key properties of [(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 155602824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).