methyl (1S,2R,5R,6S,7R)-5-formyl-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate

C16H20O3 — CID 134875183

IUPACmethyl (1S,2R,5R,6S,7R)-5-formyl-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
SMILESCCCC1=C(C(=O)OC)[C@H](C=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C16H20O3/c1-3-4-11-13-9-5-6-10(7-9)14(13)12(8-17)15(11)16(18)19-2/h5-6,8-10,12-14H,3-4,7H2,1-2H3/t9-,10+,12-,13+,14-/m1/s1
InChIKeyXBTGZSCSMFBFNC-GPXIKIIXSA-N
MW260.33 g/mol
LogP2.52
Rot. Bonds4

About methyl (1S,2R,5R,6S,7R)-5-formyl-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate

methyl (1S,2R,5R,6S,7R)-5-formyl-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate (PubChem CID 134875183) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl (1S,2R,5R,6S,7R)-5-formyl-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5R,6S,7R)-5-formyl-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
PubChem CID134875183
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namemethyl (1S,2R,5R,6S,7R)-5-formyl-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
SMILESCCCC1=C(C(=O)OC)[C@H](C=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C16H20O3/c1-3-4-11-13-9-5-6-10(7-9)14(13)12(8-17)15(11)16(18)19-2/h5-6,8-10,12-14H,3-4,7H2,1-2H3/t9-,10+,12-,13+,14-/m1/s1
InChIKeyXBTGZSCSMFBFNC-GPXIKIIXSA-N
XLogP2.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,5R,6S,7R)-5-formyl-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate with MolForge

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Related Compounds

heptyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166625374
octyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166628186
nonyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166635991
methyl (7R)-tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
CID 134960738
4,9-Dicarbomethoxytricyclo[5,2,1,02,6]deca-3,8-diene
CID 129680703
methyl (E,6R)-2-methyl-7-methylperoxy-6-[(1R,2S,3S,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl]hept-2-enoate
CID 134887069
methyl (1S,2R,5S,6S,7R)-5-formyl-5-(2-methylpropyl)-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
CID 134922786
methyl (4S,5R,6aR)-5-ethyl-4-methyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate
CID 134942067
methyl (7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate
CID 134960739
methyl (1S,3aS,6aR)-1-acetyl-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate
CID 134993964
dimethyl (1S,3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-1,2-dicarboxylate
CID 135005439
CID 135045829
CID 135045829

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5R,6S,7R)-5-formyl-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The IUPAC name of methyl (1S,2R,5R,6S,7R)-5-formyl-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate (CID 134875183) is methyl (1S,2R,5R,6S,7R)-5-formyl-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate.
What is the SMILES notation for methyl (1S,2R,5R,6S,7R)-5-formyl-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The canonical SMILES for methyl (1S,2R,5R,6S,7R)-5-formyl-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate is CCCC1=C(C(=O)OC)[C@H](C=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of methyl (1S,2R,5R,6S,7R)-5-formyl-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The InChIKey is XBTGZSCSMFBFNC-GPXIKIIXSA-N. The full InChI is InChI=1S/C16H20O3/c1-3-4-11-13-9-5-6-10(7-9)14(13)12(8-17)15(11)16(18)19-2/h5-6,8-10,12-14H,3-4,7H2,1-2H3/t9-,10+,12-,13+,14-/m1/s1.
What are the key properties of methyl (1S,2R,5R,6S,7R)-5-formyl-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
methyl (1S,2R,5R,6S,7R)-5-formyl-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5R,6S,7R)-5-formyl-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate is sourced from PubChem (CID 134875183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).