2-[[(1R,2S,6R,7S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-1-yl]methoxy]acetonitrile

C21H23NO4 — CID 123936723

IUPAC2-[[(1R,2S,6R,7S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-1-yl]methoxy]acetonitrile
SMILESCc1cc(C)c(C2C(=O)[C@H]3[C@@H]4CC[C@@](COCC#N)(O4)[C@H]3C2=O)c(C)c1
InChIInChI=1S/C21H23NO4/c1-11-8-12(2)15(13(3)9-11)17-19(23)16-14-4-5-21(26-14,10-25-7-6-22)18(16)20(17)24/h8-9,14,16-18H,4-5,7,10H2,1-3H3/t14-,16-,17?,18+,21-/m0/s1
InChIKeyKSTOWPVYZZERRW-OHURZGMXSA-N
MW353.42 g/mol
LogP2.55
Rot. Bonds4

About 2-[[(1R,2S,6R,7S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-1-yl]methoxy]acetonitrile

2-[[(1R,2S,6R,7S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-1-yl]methoxy]acetonitrile (PubChem CID 123936723) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[[(1R,2S,6R,7S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-1-yl]methoxy]acetonitrile.

Molecular Properties

Compound Name2-[[(1R,2S,6R,7S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-1-yl]methoxy]acetonitrile
PubChem CID123936723
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-[[(1R,2S,6R,7S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-1-yl]methoxy]acetonitrile
SMILESCc1cc(C)c(C2C(=O)[C@H]3[C@@H]4CC[C@@](COCC#N)(O4)[C@H]3C2=O)c(C)c1
InChIInChI=1S/C21H23NO4/c1-11-8-12(2)15(13(3)9-11)17-19(23)16-14-4-5-21(26-14,10-25-7-6-22)18(16)20(17)24/h8-9,14,16-18H,4-5,7,10H2,1-3H3/t14-,16-,17?,18+,21-/m0/s1
InChIKeyKSTOWPVYZZERRW-OHURZGMXSA-N
XLogP2.55
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S,6R,7S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-1-yl]methoxy]acetonitrile?
The IUPAC name of 2-[[(1R,2S,6R,7S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-1-yl]methoxy]acetonitrile (CID 123936723) is 2-[[(1R,2S,6R,7S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-1-yl]methoxy]acetonitrile.
What is the SMILES notation for 2-[[(1R,2S,6R,7S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-1-yl]methoxy]acetonitrile?
The canonical SMILES for 2-[[(1R,2S,6R,7S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-1-yl]methoxy]acetonitrile is Cc1cc(C)c(C2C(=O)[C@H]3[C@@H]4CC[C@@](COCC#N)(O4)[C@H]3C2=O)c(C)c1.
What is the InChIKey of 2-[[(1R,2S,6R,7S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-1-yl]methoxy]acetonitrile?
The InChIKey is KSTOWPVYZZERRW-OHURZGMXSA-N. The full InChI is InChI=1S/C21H23NO4/c1-11-8-12(2)15(13(3)9-11)17-19(23)16-14-4-5-21(26-14,10-25-7-6-22)18(16)20(17)24/h8-9,14,16-18H,4-5,7,10H2,1-3H3/t14-,16-,17?,18+,21-/m0/s1.
What are the key properties of 2-[[(1R,2S,6R,7S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-1-yl]methoxy]acetonitrile?
2-[[(1R,2S,6R,7S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-1-yl]methoxy]acetonitrile has a molecular weight of 353.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S,6R,7S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-1-yl]methoxy]acetonitrile is sourced from PubChem (CID 123936723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).