[6-acetyloxy-2-(furan-3-yl)-2-hydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate

C24H30O9 — CID 14805993

IUPAC[6-acetyloxy-2-(furan-3-yl)-2-hydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate
SMILESCC(=O)OCC12C(OC(C)=O)CC(C)C3(C)CC(O)(c4ccoc4)OC31CCC(=O)C21CO1
InChIInChI=1S/C24H30O9/c1-14-9-19(32-16(3)26)21(12-30-15(2)25)22(13-31-22)18(27)5-7-24(21)20(14,4)11-23(28,33-24)17-6-8-29-10-17/h6,8,10,14,19,28H,5,7,9,11-13H2,1-4H3
InChIKeyPYYCUJGPIYOQBV-UHFFFAOYSA-N
MW462.50 g/mol
LogP2.24
Rot. Bonds4

About [6-acetyloxy-2-(furan-3-yl)-2-hydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate

[6-acetyloxy-2-(furan-3-yl)-2-hydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate (PubChem CID 14805993) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol. Its IUPAC name is [6-acetyloxy-2-(furan-3-yl)-2-hydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate.

Molecular Properties

Compound Name[6-acetyloxy-2-(furan-3-yl)-2-hydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate
PubChem CID14805993
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name[6-acetyloxy-2-(furan-3-yl)-2-hydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate
SMILESCC(=O)OCC12C(OC(C)=O)CC(C)C3(C)CC(O)(c4ccoc4)OC31CCC(=O)C21CO1
InChIInChI=1S/C24H30O9/c1-14-9-19(32-16(3)26)21(12-30-15(2)25)22(13-31-22)18(27)5-7-24(21)20(14,4)11-23(28,33-24)17-6-8-29-10-17/h6,8,10,14,19,28H,5,7,9,11-13H2,1-4H3
InChIKeyPYYCUJGPIYOQBV-UHFFFAOYSA-N
XLogP2.24
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [6-acetyloxy-2-(furan-3-yl)-2-hydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate with MolForge

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Related Compounds

[(3S,4R,4aR,5R,7R,8R,8aS)-3,5,7-triacetyloxy-8-[2-(furan-3-yl)ethyl]-8a-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5-tetrahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 11376460
CID 11145571
CID 11145571
CID 85209523
CID 85209523
CID 102056498
CID 102056498
[(4R,4aR,5S,7R,8aS)-5-acetyloxy-7,8,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 125113886
methyl 2-[(1S,3S,5S,7R,8S,10R,14R,15S)-5-acetyloxy-15-(furan-3-yl)-10-hydroxy-6,6,8,14-tetramethyl-11,17-dioxo-2,16-dioxatetracyclo[8.8.0.01,14.03,8]octadecan-7-yl]acetate
CID 24882296
[(1S,2S,4R,4aS,5S,8aR)-1-[2-(furan-3-yl)ethyl]-4-hydroxy-1,2-dimethyl-8-oxospiro[2,3,4,6,7,8a-hexahydronaphthalene-5,2'-oxirane]-4a-yl]methyl acetate
CID 162998407
[(4R,4aS,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-7,8-dimethyl-5-oxospiro[1,2,3,6,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 11717723
[(1S,3S,5S,6S,7R,8R,9S,10R,13S)-8-acetyloxy-3-(furan-3-yl)-5,6,9-trimethyl-11-oxospiro[2-oxatricyclo[7.3.1.05,13]tridecane-10,2'-oxirane]-7-yl] acetate
CID 162822505
[(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 11957939
[(3S,4R,4aR,5R,7S,8R,8aR)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 14845536
[8-acetyloxy-5-[2-acetyloxy-2-(furan-3-yl)ethyl]-5,8a-bis(acetyloxymethyl)-6-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate
CID 23265183

Frequently Asked Questions

What is the IUPAC name of [6-acetyloxy-2-(furan-3-yl)-2-hydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate?
The IUPAC name of [6-acetyloxy-2-(furan-3-yl)-2-hydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate (CID 14805993) is [6-acetyloxy-2-(furan-3-yl)-2-hydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate.
What is the SMILES notation for [6-acetyloxy-2-(furan-3-yl)-2-hydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate?
The canonical SMILES for [6-acetyloxy-2-(furan-3-yl)-2-hydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate is CC(=O)OCC12C(OC(C)=O)CC(C)C3(C)CC(O)(c4ccoc4)OC31CCC(=O)C21CO1.
What is the InChIKey of [6-acetyloxy-2-(furan-3-yl)-2-hydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate?
The InChIKey is PYYCUJGPIYOQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O9/c1-14-9-19(32-16(3)26)21(12-30-15(2)25)22(13-31-22)18(27)5-7-24(21)20(14,4)11-23(28,33-24)17-6-8-29-10-17/h6,8,10,14,19,28H,5,7,9,11-13H2,1-4H3.
What are the key properties of [6-acetyloxy-2-(furan-3-yl)-2-hydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate?
[6-acetyloxy-2-(furan-3-yl)-2-hydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate has a molecular weight of 462.50 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-acetyloxy-2-(furan-3-yl)-2-hydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate is sourced from PubChem (CID 14805993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).