(1R,2S,6R,7S,9S)-5-hydroxy-9-(4-nitrophenyl)-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile

C25H22N2O5 — CID 71032732

IUPAC(1R,2S,6R,7S,9S)-5-hydroxy-9-(4-nitrophenyl)-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile
SMILESCc1cc(C)c(C2=C(O)[C@@H]3[C@H](C2=O)[C@@H]2O[C@H]3C(C#N)[C@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C25H22N2O5/c1-11-8-12(2)17(13(3)9-11)19-22(28)20-21(23(19)29)25-18(16(10-26)24(20)32-25)14-4-6-15(7-5-14)27(30)31/h4-9,16,18,20-21,24-25,28H,1-3H3/t16?,18-,20+,21-,24+,25-/m1/s1
InChIKeyAROXJSBLFOXWKY-MBTNLDBBSA-N
MW430.46 g/mol
LogP4.31
Rot. Bonds3

About (1R,2S,6R,7S,9S)-5-hydroxy-9-(4-nitrophenyl)-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile

(1R,2S,6R,7S,9S)-5-hydroxy-9-(4-nitrophenyl)-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile (PubChem CID 71032732) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is (1R,2S,6R,7S,9S)-5-hydroxy-9-(4-nitrophenyl)-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile.

Molecular Properties

Compound Name(1R,2S,6R,7S,9S)-5-hydroxy-9-(4-nitrophenyl)-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile
PubChem CID71032732
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name(1R,2S,6R,7S,9S)-5-hydroxy-9-(4-nitrophenyl)-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile
SMILESCc1cc(C)c(C2=C(O)[C@@H]3[C@H](C2=O)[C@@H]2O[C@H]3C(C#N)[C@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C25H22N2O5/c1-11-8-12(2)17(13(3)9-11)19-22(28)20-21(23(19)29)25-18(16(10-26)24(20)32-25)14-4-6-15(7-5-14)27(30)31/h4-9,16,18,20-21,24-25,28H,1-3H3/t16?,18-,20+,21-,24+,25-/m1/s1
InChIKeyAROXJSBLFOXWKY-MBTNLDBBSA-N
XLogP4.31
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S,9S)-5-hydroxy-9-(4-nitrophenyl)-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile?
The IUPAC name of (1R,2S,6R,7S,9S)-5-hydroxy-9-(4-nitrophenyl)-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile (CID 71032732) is (1R,2S,6R,7S,9S)-5-hydroxy-9-(4-nitrophenyl)-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile.
What is the SMILES notation for (1R,2S,6R,7S,9S)-5-hydroxy-9-(4-nitrophenyl)-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile?
The canonical SMILES for (1R,2S,6R,7S,9S)-5-hydroxy-9-(4-nitrophenyl)-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile is Cc1cc(C)c(C2=C(O)[C@@H]3[C@H](C2=O)[C@@H]2O[C@H]3C(C#N)[C@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of (1R,2S,6R,7S,9S)-5-hydroxy-9-(4-nitrophenyl)-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile?
The InChIKey is AROXJSBLFOXWKY-MBTNLDBBSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-11-8-12(2)17(13(3)9-11)19-22(28)20-21(23(19)29)25-18(16(10-26)24(20)32-25)14-4-6-15(7-5-14)27(30)31/h4-9,16,18,20-21,24-25,28H,1-3H3/t16?,18-,20+,21-,24+,25-/m1/s1.
What are the key properties of (1R,2S,6R,7S,9S)-5-hydroxy-9-(4-nitrophenyl)-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile?
(1R,2S,6R,7S,9S)-5-hydroxy-9-(4-nitrophenyl)-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile has a molecular weight of 430.46 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S,9S)-5-hydroxy-9-(4-nitrophenyl)-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile is sourced from PubChem (CID 71032732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).