[(2R,3'aR,7'S,7'aR)-spiro[1,4-dioxane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H22O7 — CID 10520967

IUPAC[(2R,3'aR,7'S,7'aR)-spiro[1,4-dioxane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(O[C@H]1[C@@H]2OCO[C@@H]2CO[C@]12COCCO2)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C17H22O7/c18-16(12-6-10-1-2-11(12)5-10)24-15-14-13(20-9-21-14)7-23-17(15)8-19-3-4-22-17/h1-2,10-15H,3-9H2/t10-,11+,12-,13+,14+,15-,17+/m0/s1
InChIKeyOHTNHBRAOZJENT-OTWSLPRKSA-N
MW338.36 g/mol
LogP0.63
Rot. Bonds2

About [(2R,3'aR,7'S,7'aR)-spiro[1,4-dioxane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

[(2R,3'aR,7'S,7'aR)-spiro[1,4-dioxane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 10520967) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is [(2R,3'aR,7'S,7'aR)-spiro[1,4-dioxane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[(2R,3'aR,7'S,7'aR)-spiro[1,4-dioxane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID10520967
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Name[(2R,3'aR,7'S,7'aR)-spiro[1,4-dioxane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(O[C@H]1[C@@H]2OCO[C@@H]2CO[C@]12COCCO2)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C17H22O7/c18-16(12-6-10-1-2-11(12)5-10)24-15-14-13(20-9-21-14)7-23-17(15)8-19-3-4-22-17/h1-2,10-15H,3-9H2/t10-,11+,12-,13+,14+,15-,17+/m0/s1
InChIKeyOHTNHBRAOZJENT-OTWSLPRKSA-N
XLogP0.63
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3'aR,7'S,7'aR)-spiro[1,4-dioxane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3'aR,7'S,7'aR)-spiro[1,4-dioxane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [(2R,3'aR,7'S,7'aR)-spiro[1,4-dioxane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 10520967) is [(2R,3'aR,7'S,7'aR)-spiro[1,4-dioxane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [(2R,3'aR,7'S,7'aR)-spiro[1,4-dioxane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [(2R,3'aR,7'S,7'aR)-spiro[1,4-dioxane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(O[C@H]1[C@@H]2OCO[C@@H]2CO[C@]12COCCO2)[C@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of [(2R,3'aR,7'S,7'aR)-spiro[1,4-dioxane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is OHTNHBRAOZJENT-OTWSLPRKSA-N. The full InChI is InChI=1S/C17H22O7/c18-16(12-6-10-1-2-11(12)5-10)24-15-14-13(20-9-21-14)7-23-17(15)8-19-3-4-22-17/h1-2,10-15H,3-9H2/t10-,11+,12-,13+,14+,15-,17+/m0/s1.
What are the key properties of [(2R,3'aR,7'S,7'aR)-spiro[1,4-dioxane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[(2R,3'aR,7'S,7'aR)-spiro[1,4-dioxane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3'aR,7'S,7'aR)-spiro[1,4-dioxane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 10520967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).