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

C21H24O4 — CID 138514739

IUPAC[(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] cyclohex-3-ene-1-carboxylate
SMILESO=C(O[C@@H]1[C@@H]2OC[C@H](CC13Cc1ccccc1C3)O2)C1CC=CCC1
InChIInChI=1S/C21H24O4/c22-19(14-6-2-1-3-7-14)25-18-20-23-13-17(24-20)12-21(18)10-15-8-4-5-9-16(15)11-21/h1-2,4-5,8-9,14,17-18,20H,3,6-7,10-13H2/t14?,17-,18+,20+/m0/s1
InChIKeyPIEWGVYDLFPKMH-HEGLGWSASA-N
MW340.42 g/mol
LogP3.18
Rot. Bonds2

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

[(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] cyclohex-3-ene-1-carboxylate (PubChem CID 138514739) has the molecular formula C21H24O4 and a molecular weight of 340.42 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] cyclohex-3-ene-1-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] cyclohex-3-ene-1-carboxylate
PubChem CID138514739
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name[(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] cyclohex-3-ene-1-carboxylate
SMILESO=C(O[C@@H]1[C@@H]2OC[C@H](CC13Cc1ccccc1C3)O2)C1CC=CCC1
InChIInChI=1S/C21H24O4/c22-19(14-6-2-1-3-7-14)25-18-20-23-13-17(24-20)12-21(18)10-15-8-4-5-9-16(15)11-21/h1-2,4-5,8-9,14,17-18,20H,3,6-7,10-13H2/t14?,17-,18+,20+/m0/s1
InChIKeyPIEWGVYDLFPKMH-HEGLGWSASA-N
XLogP3.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.18
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] cyclohex-3-ene-1-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] cyclohex-3-ene-1-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] cyclohex-3-ene-1-carboxylate (CID 138514739) is [(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] cyclohex-3-ene-1-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] cyclohex-3-ene-1-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] cyclohex-3-ene-1-carboxylate is O=C(O[C@@H]1[C@@H]2OC[C@H](CC13Cc1ccccc1C3)O2)C1CC=CCC1.
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] cyclohex-3-ene-1-carboxylate?
The InChIKey is PIEWGVYDLFPKMH-HEGLGWSASA-N. The full InChI is InChI=1S/C21H24O4/c22-19(14-6-2-1-3-7-14)25-18-20-23-13-17(24-20)12-21(18)10-15-8-4-5-9-16(15)11-21/h1-2,4-5,8-9,14,17-18,20H,3,6-7,10-13H2/t14?,17-,18+,20+/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] cyclohex-3-ene-1-carboxylate?
[(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] cyclohex-3-ene-1-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 3.18, 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] cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 138514739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).