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

C22H26O4 — CID 155602822

IUPAC[(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] 4-methylcyclohex-3-ene-1-carboxylate
SMILESCC1=CCC(C(=O)O[C@@H]2[C@@H]3OC[C@H](CC24Cc2ccccc2C4)O3)CC1
InChIInChI=1S/C22H26O4/c1-14-6-8-15(9-7-14)20(23)26-19-21-24-13-18(25-21)12-22(19)10-16-4-2-3-5-17(16)11-22/h2-6,15,18-19,21H,7-13H2,1H3/t15?,18-,19+,21+/m0/s1
InChIKeyRFCBMVZLNARGFO-PLUNLXBASA-N
MW354.45 g/mol
LogP3.58
Rot. Bonds2

About [(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] 4-methylcyclohex-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] 4-methylcyclohex-3-ene-1-carboxylate (PubChem CID 155602822) has the molecular formula C22H26O4 and a molecular weight of 354.45 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] 4-methylcyclohex-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] 4-methylcyclohex-3-ene-1-carboxylate
PubChem CID155602822
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name[(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] 4-methylcyclohex-3-ene-1-carboxylate
SMILESCC1=CCC(C(=O)O[C@@H]2[C@@H]3OC[C@H](CC24Cc2ccccc2C4)O3)CC1
InChIInChI=1S/C22H26O4/c1-14-6-8-15(9-7-14)20(23)26-19-21-24-13-18(25-21)12-22(19)10-16-4-2-3-5-17(16)11-22/h2-6,15,18-19,21H,7-13H2,1H3/t15?,18-,19+,21+/m0/s1
InChIKeyRFCBMVZLNARGFO-PLUNLXBASA-N
XLogP3.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.58
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] 4-methylcyclohex-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] 4-methylcyclohex-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] 4-methylcyclohex-3-ene-1-carboxylate (CID 155602822) is [(1'S,4'S,5'R)-spiro[1,3-dihydroindene-2,3'-6,8-dioxabicyclo[3.2.1]octane]-4'-yl] 4-methylcyclohex-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] 4-methylcyclohex-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] 4-methylcyclohex-3-ene-1-carboxylate is CC1=CCC(C(=O)O[C@@H]2[C@@H]3OC[C@H](CC24Cc2ccccc2C4)O3)CC1.
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] 4-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is RFCBMVZLNARGFO-PLUNLXBASA-N. The full InChI is InChI=1S/C22H26O4/c1-14-6-8-15(9-7-14)20(23)26-19-21-24-13-18(25-21)12-22(19)10-16-4-2-3-5-17(16)11-22/h2-6,15,18-19,21H,7-13H2,1H3/t15?,18-,19+,21+/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] 4-methylcyclohex-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] 4-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.58, 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] 4-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 155602822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).