[2-[[(8S)-6-cyano-8-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate

C16H17NO6 — CID 155276478

IUPAC[2-[[(8S)-6-cyano-8-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1C2CC3(C#N)C(=O)OC1C3C2C
InChIInChI=1S/C16H17NO6/c1-7(2)14(19)21-5-10(18)22-12-9-4-16(6-17)11(8(9)3)13(12)23-15(16)20/h8-9,11-13H,1,4-5H2,2-3H3
InChIKeyKBDAODMQQNFIGD-UHFFFAOYSA-N
MW319.31 g/mol
LogP0.74
Rot. Bonds4

About [2-[[(8S)-6-cyano-8-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate

[2-[[(8S)-6-cyano-8-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 155276478) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is [2-[[(8S)-6-cyano-8-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[(8S)-6-cyano-8-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID155276478
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name[2-[[(8S)-6-cyano-8-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1C2CC3(C#N)C(=O)OC1C3C2C
InChIInChI=1S/C16H17NO6/c1-7(2)14(19)21-5-10(18)22-12-9-4-16(6-17)11(8(9)3)13(12)23-15(16)20/h8-9,11-13H,1,4-5H2,2-3H3
InChIKeyKBDAODMQQNFIGD-UHFFFAOYSA-N
XLogP0.74
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[(8S)-6-cyano-8-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-[(4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl)oxy]ethyl] 2-methylprop-2-enoate
CID 134170332
[2-[(6-cyano-5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 170089351
[2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 146753924
[2-(4,6-dimethyl-2-oxooxan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 141250973
[2-[(9-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623074
[2-oxo-2-[(3,3,6-trimethyl-4-oxo-2,3a,6,6a-tetrahydrofuro[3,4-b]furan-2-yl)oxy]ethyl] 2-methylprop-2-enoate
CID 89132918
[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate
CID 123593841
[2-(5-methyl-2-oxooxan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 68793673
[2-[(9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(9-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] prop-2-enoate
CID 162188091
[(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
CID 163429664
[2-[(6-methyl-5-sulfinooxy-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 129190027
[2-[(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623439

Frequently Asked Questions

What is the IUPAC name of [2-[[(8S)-6-cyano-8-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[(8S)-6-cyano-8-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate (CID 155276478) is [2-[[(8S)-6-cyano-8-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[(8S)-6-cyano-8-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[(8S)-6-cyano-8-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OC1C2CC3(C#N)C(=O)OC1C3C2C.
What is the InChIKey of [2-[[(8S)-6-cyano-8-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is KBDAODMQQNFIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-7(2)14(19)21-5-10(18)22-12-9-4-16(6-17)11(8(9)3)13(12)23-15(16)20/h8-9,11-13H,1,4-5H2,2-3H3.
What are the key properties of [2-[[(8S)-6-cyano-8-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?
[2-[[(8S)-6-cyano-8-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 319.31 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(8S)-6-cyano-8-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155276478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).