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

C15H17NO6 — CID 146753924

IUPAC[2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1C2CC3C1OC(O)C3(C#N)C2
InChIInChI=1S/C15H17NO6/c1-7(2)13(18)20-5-10(17)21-11-8-3-9-12(11)22-14(19)15(9,4-8)6-16/h8-9,11-12,14,19H,1,3-5H2,2H3
InChIKeyRNXYFDINSPZGDQ-UHFFFAOYSA-N
MW307.30 g/mol
LogP0.28
Rot. Bonds4

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

[2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 146753924) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is [2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID146753924
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name[2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1C2CC3C1OC(O)C3(C#N)C2
InChIInChI=1S/C15H17NO6/c1-7(2)13(18)20-5-10(17)21-11-8-3-9-12(11)22-14(19)15(9,4-8)6-16/h8-9,11-12,14,19H,1,3-5H2,2H3
InChIKeyRNXYFDINSPZGDQ-UHFFFAOYSA-N
XLogP0.28
TPSA105.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

[2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2-methylpentanoate
CID 91095734
[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
[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-[(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-cyanoprop-2-enyl 2-methylprop-2-enoate
CID 141043475
[2-[(3-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623366
[2-[(1-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(1-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
CID 161489169
[2-[[(2R,6S)-6-methyl-1,4-oxathian-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 129390363
5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)acetic acid
CID 161499516
[2-[2-(1-adamantylmethoxy)-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58106029
[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 87168536
[2-(5-methyl-2-oxooxan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 68793673

Frequently Asked Questions

What is the IUPAC name of [2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate (CID 146753924) is [2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[(6-cyano-5-hydroxy-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)OC1C2CC3C1OC(O)C3(C#N)C2.
What is the InChIKey of [2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is RNXYFDINSPZGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6/c1-7(2)13(18)20-5-10(17)21-11-8-3-9-12(11)22-14(19)15(9,4-8)6-16/h8-9,11-12,14,19H,1,3-5H2,2H3.
What are the key properties of [2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
[2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 307.30 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146753924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).