[(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

C22H30O6 — CID 162998407

IUPAC[(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
SMILESCC(=O)OC[C@]12[C@H](O)C[C@H](C)[C@](C)(CCc3ccoc3)[C@H]1C(=O)CC[C@@]21CO1
InChIInChI=1S/C22H30O6/c1-14-10-18(25)22(13-27-15(2)23)19(17(24)5-8-21(22)12-28-21)20(14,3)7-4-16-6-9-26-11-16/h6,9,11,14,18-19,25H,4-5,7-8,10,12-13H2,1-3H3/t14-,18+,19+,20-,21+,22-/m0/s1
InChIKeyXFXPUVAJQDQQQD-DHTRECHUSA-N
MW390.48 g/mol
LogP2.92
Rot. Bonds5

About [(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

[(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 (PubChem CID 162998407) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162998407
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name[(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
SMILESCC(=O)OC[C@]12[C@H](O)C[C@H](C)[C@](C)(CCc3ccoc3)[C@H]1C(=O)CC[C@@]21CO1
InChIInChI=1S/C22H30O6/c1-14-10-18(25)22(13-27-15(2)23)19(17(24)5-8-21(22)12-28-21)20(14,3)7-4-16-6-9-26-11-16/h6,9,11,14,18-19,25H,4-5,7-8,10,12-13H2,1-3H3/t14-,18+,19+,20-,21+,22-/m0/s1
InChIKeyXFXPUVAJQDQQQD-DHTRECHUSA-N
XLogP2.92
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(1S,4R,4aR,5S,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-1,5-dihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 10810532
[(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
[(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
[(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 162998921
(1'S,2R,3'R,4R,4'S,4'aR,8'aS)-4'-[2-(furan-3-yl)ethyl]-2,3',4',8'a-tetramethylspiro[1,3-dioxolane-4,8'-2,3,4a,5,6,7-hexahydro-1H-naphthalene]-1',2-diol
CID 168679656
[(3S,4R,4aR,5S,7R,8S,8aR)-8-[2-acetyloxy-2-(furan-3-yl)ethyl]-3,5-dihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 15109174
[(4R,5S,5aS,6R,7R,9aR)-5-[2-(furan-3-yl)ethyl]-4,5-dimethyl-2-oxospiro[4,5a,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-7,2'-oxirane]-6-yl]methyl acetate
CID 90662157
(4aS,5S,6R,8aR)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 7330553
[(1R,2S,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 162932964
[1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 85282816
[(1R,2R,4aR)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
CID 10832263
[(2R,3R,4R,4aR,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-3,4-dihydroxy-4,4a,7,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 162871015

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@]12[C@H](O)C[C@H](C)[C@](C)(CCc3ccoc3)[C@H]1C(=O)CC[C@@]21CO1.
What is the InChIKey of [(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?
The InChIKey is XFXPUVAJQDQQQD-DHTRECHUSA-N. The full InChI is InChI=1S/C22H30O6/c1-14-10-18(25)22(13-27-15(2)23)19(17(24)5-8-21(22)12-28-21)20(14,3)7-4-16-6-9-26-11-16/h6,9,11,14,18-19,25H,4-5,7-8,10,12-13H2,1-3H3/t14-,18+,19+,20-,21+,22-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 390.48 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162998407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).