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

C23H26O4 — CID 159257440

IUPAC[(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1C2C=CC(C2)C1C(=O)O[C@@H]1[C@@H]2OC[C@H](CC13Cc1ccccc1C3)O2
InChIInChI=1S/C23H26O4/c1-13-14-6-7-15(8-14)19(13)21(24)27-20-22-25-12-18(26-22)11-23(20)9-16-4-2-3-5-17(16)10-23/h2-7,13-15,18-20,22H,8-12H2,1H3/t13?,14?,15?,18-,19?,20+,22+/m0/s1
InChIKeyKWBQTOUVCOEWGI-AOCYKPFHSA-N
MW366.46 g/mol
LogP3.29
Rot. Bonds2

About [(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] 3-methylbicyclo[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] 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 159257440) has the molecular formula C23H26O4 and a molecular weight of 366.46 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] 3-methylbicyclo[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] 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID159257440
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name[(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1C2C=CC(C2)C1C(=O)O[C@@H]1[C@@H]2OC[C@H](CC13Cc1ccccc1C3)O2
InChIInChI=1S/C23H26O4/c1-13-14-6-7-15(8-14)19(13)21(24)27-20-22-25-12-18(26-22)11-23(20)9-16-4-2-3-5-17(16)10-23/h2-7,13-15,18-20,22H,8-12H2,1H3/t13?,14?,15?,18-,19?,20+,22+/m0/s1
InChIKeyKWBQTOUVCOEWGI-AOCYKPFHSA-N
XLogP3.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.29
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] 3-methylbicyclo[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] 3-methylbicyclo[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] 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 159257440) is [(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] 3-methylbicyclo[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] 3-methylbicyclo[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] 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1C2C=CC(C2)C1C(=O)O[C@@H]1[C@@H]2OC[C@H](CC13Cc1ccccc1C3)O2.
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] 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is KWBQTOUVCOEWGI-AOCYKPFHSA-N. The full InChI is InChI=1S/C23H26O4/c1-13-14-6-7-15(8-14)19(13)21(24)27-20-22-25-12-18(26-22)11-23(20)9-16-4-2-3-5-17(16)10-23/h2-7,13-15,18-20,22H,8-12H2,1H3/t13?,14?,15?,18-,19?,20+,22+/m0/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] 3-methylbicyclo[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] 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 3.29, 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] 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 159257440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).