[(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate

C13H16O4 — CID 126487493

IUPAC[(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2C[C@H]1C1COC(=O)C21
InChIInChI=1S/C13H16O4/c1-6(2)12(14)17-10-4-7-3-8(10)9-5-16-13(15)11(7)9/h7-11H,1,3-5H2,2H3/t7?,8-,9?,10?,11?/m0/s1
InChIKeyCUONHNINZJRNLP-YUMZJUHSSA-N
MW236.27 g/mol
LogP1.30
Rot. Bonds2

About [(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate

[(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate (PubChem CID 126487493) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate
PubChem CID126487493
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2C[C@H]1C1COC(=O)C21
InChIInChI=1S/C13H16O4/c1-6(2)12(14)17-10-4-7-3-8(10)9-5-16-13(15)11(7)9/h7-11H,1,3-5H2,2H3/t7?,8-,9?,10?,11?/m0/s1
InChIKeyCUONHNINZJRNLP-YUMZJUHSSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

(10-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 22168867
cyclohexyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 164948179
(5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 122493559
(9-ethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 22168866
1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) butanedioate
CID 59593728
(4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 59460117
(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70888779
[(1S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
CID 102408492
(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl) 2-iodobutanoate
CID 129121598
(10-methyl-12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2-methylprop-2-enoate
CID 89025948
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate
CID 71001624
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) prop-2-enoate
CID 58667668

Frequently Asked Questions

What is the IUPAC name of [(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate?
The IUPAC name of [(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate (CID 126487493) is [(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2C[C@H]1C1COC(=O)C21.
What is the InChIKey of [(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate?
The InChIKey is CUONHNINZJRNLP-YUMZJUHSSA-N. The full InChI is InChI=1S/C13H16O4/c1-6(2)12(14)17-10-4-7-3-8(10)9-5-16-13(15)11(7)9/h7-11H,1,3-5H2,2H3/t7?,8-,9?,10?,11?/m0/s1.
What are the key properties of [(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate?
[(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 126487493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).