[5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate

C22H24O7 — CID 162902846

IUPAC[5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate
SMILESCC(=O)OC1CC(C)C2(CC(c3ccoc3)OC2=O)C2CCC=C3C(=O)OCC312
InChIInChI=1S/C22H24O7/c1-12-8-18(28-13(2)23)22-11-27-19(24)15(22)4-3-5-17(22)21(12)9-16(29-20(21)25)14-6-7-26-10-14/h4,6-7,10,12,16-18H,3,5,8-9,11H2,1-2H3
InChIKeyLAFKXZZHVGUAIC-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.11
Rot. Bonds2

About [5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate

[5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate (PubChem CID 162902846) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is [5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate.

Molecular Properties

Compound Name[5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate
PubChem CID162902846
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name[5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate
SMILESCC(=O)OC1CC(C)C2(CC(c3ccoc3)OC2=O)C2CCC=C3C(=O)OCC312
InChIInChI=1S/C22H24O7/c1-12-8-18(28-13(2)23)22-11-27-19(24)15(22)4-3-5-17(22)21(12)9-16(29-20(21)25)14-6-7-26-10-14/h4,6-7,10,12,16-18H,3,5,8-9,11H2,1-2H3
InChIKeyLAFKXZZHVGUAIC-UHFFFAOYSA-N
XLogP3.11
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(5'S,6aS,7R,8R,10R,10aR)-10-acetyl-5'-(furan-3-yl)-8-methylspiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
CID 101262485
[(1R,3S,4S,4aS,5'R,8aS)-5'-(furan-3-yl)-8,8a-bis(hydroxymethyl)-3-methyl-2'-oxospiro[1,2,3,4a,5,6-hexahydronaphthalene-4,3'-oxolane]-1-yl] acetate
CID 162809187
CID 11145571
CID 11145571
[(3S,3aR,5'S,6aS,7R,8R,10R,10aR)-3-acetyloxy-5'-(furan-3-yl)-8-methyl-2'-oxospiro[1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate
CID 14396805
CID 85209523
CID 85209523
(5'S,6aS,7S,8S,10R,10aR)-5'-(furan-3-yl)-8,10-dihydroxy-8-methylspiro[1,5,6,6a,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
CID 12011159
dimethyl (1S,2R,4aR,5S,5'R,6S,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate
CID 162992763
dimethyl 5'-(furan-3-yl)-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1,8a-dicarboxylate
CID 74135932
[(1R,3R,4R,4aS)-5'-(furan-3-yl)-8-(hydroxymethyl)-3-methyl-2'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-1-yl] acetate
CID 23928128
[(1R,2R,4S,11R,13R,15R)-15-(furan-3-yl)-13-methyl-7,17-dioxo-6,16,18-trioxapentacyclo[9.6.1.01,13.04,8.04,12]octadec-8-en-2-yl] acetate
CID 59052872
dimethyl 5'-(furan-3-yl)-3-methyl-2'-oxospiro[2,3,4a,5,6,8a-hexahydro-1H-naphthalene-4,3'-oxolane]-1,8-dicarboxylate
CID 162886377
(1S,3S,5S,5'S,6R,7R,9R,10R)-5'-(furan-3-yl)-3-hydroxy-7-methylspiro[12,14-dioxatetracyclo[7.4.1.01,10.05,10]tetradecane-6,3'-oxolane]-2',13-dione
CID 636452

Frequently Asked Questions

What is the IUPAC name of [5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate?
The IUPAC name of [5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate (CID 162902846) is [5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate.
What is the SMILES notation for [5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate?
The canonical SMILES for [5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate is CC(=O)OC1CC(C)C2(CC(c3ccoc3)OC2=O)C2CCC=C3C(=O)OCC312.
What is the InChIKey of [5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate?
The InChIKey is LAFKXZZHVGUAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O7/c1-12-8-18(28-13(2)23)22-11-27-19(24)15(22)4-3-5-17(22)21(12)9-16(29-20(21)25)14-6-7-26-10-14/h4,6-7,10,12,16-18H,3,5,8-9,11H2,1-2H3.
What are the key properties of [5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate?
[5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate has a molecular weight of 400.43 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate is sourced from PubChem (CID 162902846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).