[5-(4-nitrophenyl)furan-2-yl]methyl (5aS,6R,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylate

C26H27NO8 — CID 25141426

IUPAC[5-(4-nitrophenyl)furan-2-yl]methyl (5aS,6R,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylate
SMILESCC(C)[C@H]1CC[C@@]2(CO2)[C@H]2C(=O)OCC(C(=O)OCc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)=C[C@H]12
InChIInChI=1S/C26H27NO8/c1-15(2)20-9-10-26(14-34-26)23-21(20)11-17(12-32-25(23)29)24(28)33-13-19-7-8-22(35-19)16-3-5-18(6-4-16)27(30)31/h3-8,11,15,20-21,23H,9-10,12-14H2,1-2H3/t20-,21-,23-,26-/m1/s1
InChIKeyWWHWAJUDOGJBOE-YWDMUFDYSA-N
MW481.50 g/mol
LogP4.45
Rot. Bonds6

About [5-(4-nitrophenyl)furan-2-yl]methyl (5aS,6R,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylate

[5-(4-nitrophenyl)furan-2-yl]methyl (5aS,6R,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylate (PubChem CID 25141426) has the molecular formula C26H27NO8 and a molecular weight of 481.50 g/mol. Its IUPAC name is [5-(4-nitrophenyl)furan-2-yl]methyl (5aS,6R,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)furan-2-yl]methyl (5aS,6R,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylate
PubChem CID25141426
Molecular FormulaC26H27NO8
Molecular Weight481.50 g/mol
Exact Mass481.17
IUPAC Name[5-(4-nitrophenyl)furan-2-yl]methyl (5aS,6R,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylate
SMILESCC(C)[C@H]1CC[C@@]2(CO2)[C@H]2C(=O)OCC(C(=O)OCc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)=C[C@H]12
InChIInChI=1S/C26H27NO8/c1-15(2)20-9-10-26(14-34-26)23-21(20)11-17(12-32-25(23)29)24(28)33-13-19-7-8-22(35-19)16-3-5-18(6-4-16)27(30)31/h3-8,11,15,20-21,23H,9-10,12-14H2,1-2H3/t20-,21-,23-,26-/m1/s1
InChIKeyWWHWAJUDOGJBOE-YWDMUFDYSA-N
XLogP4.45
TPSA121.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4aR,6aR,7R,10aR,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-(4-nitrobenzoyl)oxy-4,10-dioxo-2,4a,5,6,7,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate
CID 132079916
[5-(2-Methyl-4-nitrophenyl)-2-furyl]methyl 3,4,5-triethoxybenzoate
CID 24100795
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-(4-nitrobenzoyl)oxy-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 24854177
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(4-nitrophenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 118723398
(3,4,5-Trimethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate
CID 57386043
Methyl 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691591
[5-(4-Nitrophenyl)furan-2-yl]methyl 3,4,5-triethoxybenzoate
CID 57385527
(3,4,5-Triethoxyphenyl)methyl 5-(4-nitrophenyl)furan-2-carboxylate
CID 57386298
[(2S,4S,5R,6R,7S,12R)-4,5-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(4-nitrobenzoyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
CID 44369976
[(2S,4S,5R,6R,7S,12R)-5-acetyloxy-4-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(4-nitrobenzoyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
CID 44370227
[5-(4-Nitrophenyl)furan-2-yl]methyl 3,4,5-trimethoxybenzoate
CID 57385525
[5-(4-Nitrophenyl)furan-2-yl]methyl acetate
CID 878422

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)furan-2-yl]methyl (5aS,6R,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylate?
The IUPAC name of [5-(4-nitrophenyl)furan-2-yl]methyl (5aS,6R,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylate (CID 25141426) is [5-(4-nitrophenyl)furan-2-yl]methyl (5aS,6R,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylate.
What is the SMILES notation for [5-(4-nitrophenyl)furan-2-yl]methyl (5aS,6R,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylate?
The canonical SMILES for [5-(4-nitrophenyl)furan-2-yl]methyl (5aS,6R,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylate is CC(C)[C@H]1CC[C@@]2(CO2)[C@H]2C(=O)OCC(C(=O)OCc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)=C[C@H]12.
What is the InChIKey of [5-(4-nitrophenyl)furan-2-yl]methyl (5aS,6R,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylate?
The InChIKey is WWHWAJUDOGJBOE-YWDMUFDYSA-N. The full InChI is InChI=1S/C26H27NO8/c1-15(2)20-9-10-26(14-34-26)23-21(20)11-17(12-32-25(23)29)24(28)33-13-19-7-8-22(35-19)16-3-5-18(6-4-16)27(30)31/h3-8,11,15,20-21,23H,9-10,12-14H2,1-2H3/t20-,21-,23-,26-/m1/s1.
What are the key properties of [5-(4-nitrophenyl)furan-2-yl]methyl (5aS,6R,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylate?
[5-(4-nitrophenyl)furan-2-yl]methyl (5aS,6R,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylate has a molecular weight of 481.50 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)furan-2-yl]methyl (5aS,6R,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylate is sourced from PubChem (CID 25141426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).