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

C20H28O3 — CID 134922786

IUPACmethyl (1S,2R,5S,6S,7R)-5-formyl-5-(2-methylpropyl)-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
SMILESCCCC1=C(C(=O)OC)[C@](C=O)(CC(C)C)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C20H28O3/c1-5-6-15-16-13-7-8-14(9-13)17(16)20(11-21,10-12(2)3)18(15)19(22)23-4/h7-8,11-14,16-17H,5-6,9-10H2,1-4H3/t13-,14+,16+,17+,20+/m1/s1
InChIKeyBCTAGCJCZPEWJO-FVALFLQTSA-N
MW316.44 g/mol
LogP3.94
Rot. Bonds6

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

methyl (1S,2R,5S,6S,7R)-5-formyl-5-(2-methylpropyl)-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate (PubChem CID 134922786) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is methyl (1S,2R,5S,6S,7R)-5-formyl-5-(2-methylpropyl)-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5S,6S,7R)-5-formyl-5-(2-methylpropyl)-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
PubChem CID134922786
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Namemethyl (1S,2R,5S,6S,7R)-5-formyl-5-(2-methylpropyl)-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
SMILESCCCC1=C(C(=O)OC)[C@](C=O)(CC(C)C)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C20H28O3/c1-5-6-15-16-13-7-8-14(9-13)17(16)20(11-21,10-12(2)3)18(15)19(22)23-4/h7-8,11-14,16-17H,5-6,9-10H2,1-4H3/t13-,14+,16+,17+,20+/m1/s1
InChIKeyBCTAGCJCZPEWJO-FVALFLQTSA-N
XLogP3.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.94
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,5S,6S,7R)-5-formyl-5-(2-methylpropyl)-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
decyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
CID 166626148
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
hexyl (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 166628515
decyl (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 166629007
octyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
CID 166629278
heptyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
CID 166633038
nonyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
CID 166634082
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
pentyl (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 166625902
[(1R,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate
CID 162968789
[(Z)-3-[(3aR,4S,6R,6aS)-6-ethenyl-3a,6a-dimethyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]furan-4-yl]prop-2-enyl] acetate
CID 121277029

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5S,6S,7R)-5-formyl-5-(2-methylpropyl)-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The IUPAC name of 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) is methyl (1S,2R,5S,6S,7R)-5-formyl-5-(2-methylpropyl)-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate.
What is the SMILES notation for methyl (1S,2R,5S,6S,7R)-5-formyl-5-(2-methylpropyl)-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The canonical SMILES for methyl (1S,2R,5S,6S,7R)-5-formyl-5-(2-methylpropyl)-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate is CCCC1=C(C(=O)OC)[C@](C=O)(CC(C)C)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of methyl (1S,2R,5S,6S,7R)-5-formyl-5-(2-methylpropyl)-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
The InChIKey is BCTAGCJCZPEWJO-FVALFLQTSA-N. The full InChI is InChI=1S/C20H28O3/c1-5-6-15-16-13-7-8-14(9-13)17(16)20(11-21,10-12(2)3)18(15)19(22)23-4/h7-8,11-14,16-17H,5-6,9-10H2,1-4H3/t13-,14+,16+,17+,20+/m1/s1.
What are the key properties of methyl (1S,2R,5S,6S,7R)-5-formyl-5-(2-methylpropyl)-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate?
methyl (1S,2R,5S,6S,7R)-5-formyl-5-(2-methylpropyl)-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5S,6S,7R)-5-formyl-5-(2-methylpropyl)-3-propyltricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate is sourced from PubChem (CID 134922786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).