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

C17H20O3 — CID 98558331

IUPACmethyl (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
SMILESCOC(=O)C1=C[C@@H]2C(=C(C)C)[C@H]1[C@]13O[C@]21[C@@H]1CC[C@@H]3C1
InChIInChI=1S/C17H20O3/c1-8(2)13-12-7-11(15(18)19-3)14(13)17-10-5-4-9(6-10)16(12,17)20-17/h7,9-10,12,14H,4-6H2,1-3H3/t9-,10-,12-,14+,16-,17+/m1/s1
InChIKeyJCQIKYNJGLQKSV-HMMJVBMJSA-N
MW272.34 g/mol
LogP2.62
Rot. Bonds1

About 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

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 (PubChem CID 98558331) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID98558331
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Namemethyl (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
SMILESCOC(=O)C1=C[C@@H]2C(=C(C)C)[C@H]1[C@]13O[C@]21[C@@H]1CC[C@@H]3C1
InChIInChI=1S/C17H20O3/c1-8(2)13-12-7-11(15(18)19-3)14(13)17-10-5-4-9(6-10)16(12,17)20-17/h7,9-10,12,14H,4-6H2,1-3H3/t9-,10-,12-,14+,16-,17+/m1/s1
InChIKeyJCQIKYNJGLQKSV-HMMJVBMJSA-N
XLogP2.62
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.62
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 (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 with MolForge

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Related Compounds

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
dimethyl (1R,2R,5R,6R,7S,10S)-13-[(4-fluorophenyl)methylidene]-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate
CID 125035575
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
methyl 12-propan-2-ylidenetetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene-4-carboxylate
CID 13094670
dimethyl (1S,2S,5R,6S,7S,10S,13R)-2,13-bis(trimethylsilyl)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate
CID 125035629
dimethyl (1R,2R,5R,7R,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate
CID 125036197
dimethyl (1R,2R,5R,7S,8S,11S)-14,14-dimethyl-12-oxapentacyclo[5.4.1.12,5.18,11.01,7]tetradec-3-ene-3,4-dicarboxylate
CID 125036195
methyl 7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 13107891
methyl (7S,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate
CID 134715197
dimethyl (1S,2R,6R,7S)-6,7-dihydroxy-5,8,11,12-tetraoxotricyclo[5.3.1.12,6]dodeca-3,9-diene-3,10-dicarboxylate
CID 10737472
methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate
CID 10879575

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C[C@@H]2C(=C(C)C)[C@H]1[C@]13O[C@]21[C@@H]1CC[C@@H]3C1.
What is the InChIKey of 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?
The InChIKey is JCQIKYNJGLQKSV-HMMJVBMJSA-N. The full InChI is InChI=1S/C17H20O3/c1-8(2)13-12-7-11(15(18)19-3)14(13)17-10-5-4-9(6-10)16(12,17)20-17/h7,9-10,12,14H,4-6H2,1-3H3/t9-,10-,12-,14+,16-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 272.34 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98558331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).