[(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

C22H30O6 — CID 90662157

IUPAC[(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
SMILESCC(=O)OC[C@H]1[C@@H]2[C@@H](CC[C@]13CO3)OC(=O)C[C@@H](C)[C@]2(C)CCc1ccoc1
InChIInChI=1S/C22H30O6/c1-14-10-19(24)28-18-5-8-22(13-27-22)17(12-26-15(2)23)20(18)21(14,3)7-4-16-6-9-25-11-16/h6,9,11,14,17-18,20H,4-5,7-8,10,12-13H2,1-3H3/t14-,17+,18-,20-,21+,22+/m1/s1
InChIKeyKRZVLMSVXFBWSP-YSLQSSPASA-N
MW390.48 g/mol
LogP3.53
Rot. Bonds5

About [(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

[(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 (PubChem CID 90662157) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90662157
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1[C@@H]2[C@@H](CC[C@]13CO3)OC(=O)C[C@@H](C)[C@]2(C)CCc1ccoc1
InChIInChI=1S/C22H30O6/c1-14-10-19(24)28-18-5-8-22(13-27-22)17(12-26-15(2)23)20(18)21(14,3)7-4-16-6-9-25-11-16/h6,9,11,14,17-18,20H,4-5,7-8,10,12-13H2,1-3H3/t14-,17+,18-,20-,21+,22+/m1/s1
InChIKeyKRZVLMSVXFBWSP-YSLQSSPASA-N
XLogP3.53
TPSA78.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,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
[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
[(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
[(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
(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
(4aS,5R,6S,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 100982490
[(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
methyl (4aS,5R,6R,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 162852889
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1[C@@H]2[C@@H](CC[C@]13CO3)OC(=O)C[C@@H](C)[C@]2(C)CCc1ccoc1.
What is the InChIKey of [(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?
The InChIKey is KRZVLMSVXFBWSP-YSLQSSPASA-N. The full InChI is InChI=1S/C22H30O6/c1-14-10-19(24)28-18-5-8-22(13-27-22)17(12-26-15(2)23)20(18)21(14,3)7-4-16-6-9-25-11-16/h6,9,11,14,17-18,20H,4-5,7-8,10,12-13H2,1-3H3/t14-,17+,18-,20-,21+,22+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 390.48 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90662157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).