methyl (1R,2R,5R,6S,7R,10R)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]trideca-3,8-diene-3-carboxylate

C14H14O3 — CID 100896680

IUPACmethyl (1R,2R,5R,6S,7R,10R)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]trideca-3,8-diene-3-carboxylate
SMILESCOC(=O)C1=C[C@H]2C[C@H]1[C@@]13O[C@@]21[C@H]1C=C[C@H]3C1
InChIInChI=1S/C14H14O3/c1-16-12(15)10-5-9-6-11(10)14-8-3-2-7(4-8)13(9,14)17-14/h2-3,5,7-9,11H,4,6H2,1H3/t7-,8-,9-,11+,13-,14+/m0/s1
InChIKeyBZEWGLLZWGCJIE-FPZGPCESSA-N
MW230.26 g/mol
LogP1.45
Rot. Bonds1

About methyl (1R,2R,5R,6S,7R,10R)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]trideca-3,8-diene-3-carboxylate

methyl (1R,2R,5R,6S,7R,10R)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]trideca-3,8-diene-3-carboxylate (PubChem CID 100896680) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl (1R,2R,5R,6S,7R,10R)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]trideca-3,8-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5R,6S,7R,10R)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]trideca-3,8-diene-3-carboxylate
PubChem CID100896680
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Namemethyl (1R,2R,5R,6S,7R,10R)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]trideca-3,8-diene-3-carboxylate
SMILESCOC(=O)C1=C[C@H]2C[C@H]1[C@@]13O[C@@]21[C@H]1C=C[C@H]3C1
InChIInChI=1S/C14H14O3/c1-16-12(15)10-5-9-6-11(10)14-8-3-2-7(4-8)13(9,14)17-14/h2-3,5,7-9,11H,4,6H2,1H3/t7-,8-,9-,11+,13-,14+/m0/s1
InChIKeyBZEWGLLZWGCJIE-FPZGPCESSA-N
XLogP1.45
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,2R,5R,6S,7R,10R)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]trideca-3,8-diene-3-carboxylate with MolForge

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Related Compounds

dimethyl (1S,2R,5R,6R,7R,10R,13R)-2,13-bis(trimethylsilyl)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]trideca-3,8-diene-3,4-dicarboxylate
CID 125034321
methyl (1S,2R,5R,6R,7R,10R)-13-propan-2-ylidene-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3-carboxylate
CID 98558331
methyl (1S,2R,5S,6S,7S,10S)-13-propan-2-ylidene-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3-carboxylate
CID 125028611
dimethyl (1R,2R,5R,6R,7S,10S)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate
CID 125036203
methyl 7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 13107891
methyl (1R,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylate
CID 129405712
methyl (2R,4S)-2-ethoxy-4-ethyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 23258005
methyl (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7,7a-dimethyl-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 171363676
methyl 3,4-dimethylcyclobutene-1-carboxylate
CID 12523848
methyl (1R,5S)-6,7-dioxabicyclo[3.2.2]nona-3,8-diene-8-carboxylate
CID 10583568
methyl (7S,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate
CID 134715197
dimethyl (1R)-4-fluorocyclopent-2-ene-1,2-dicarboxylate
CID 135226188

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5R,6S,7R,10R)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]trideca-3,8-diene-3-carboxylate?
The IUPAC name of methyl (1R,2R,5R,6S,7R,10R)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]trideca-3,8-diene-3-carboxylate (CID 100896680) is methyl (1R,2R,5R,6S,7R,10R)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]trideca-3,8-diene-3-carboxylate.
What is the SMILES notation for methyl (1R,2R,5R,6S,7R,10R)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]trideca-3,8-diene-3-carboxylate?
The canonical SMILES for methyl (1R,2R,5R,6S,7R,10R)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]trideca-3,8-diene-3-carboxylate is COC(=O)C1=C[C@H]2C[C@H]1[C@@]13O[C@@]21[C@H]1C=C[C@H]3C1.
What is the InChIKey of methyl (1R,2R,5R,6S,7R,10R)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]trideca-3,8-diene-3-carboxylate?
The InChIKey is BZEWGLLZWGCJIE-FPZGPCESSA-N. The full InChI is InChI=1S/C14H14O3/c1-16-12(15)10-5-9-6-11(10)14-8-3-2-7(4-8)13(9,14)17-14/h2-3,5,7-9,11H,4,6H2,1H3/t7-,8-,9-,11+,13-,14+/m0/s1.
What are the key properties of methyl (1R,2R,5R,6S,7R,10R)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]trideca-3,8-diene-3-carboxylate?
methyl (1R,2R,5R,6S,7R,10R)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]trideca-3,8-diene-3-carboxylate has a molecular weight of 230.26 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5R,6S,7R,10R)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]trideca-3,8-diene-3-carboxylate is sourced from PubChem (CID 100896680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).