methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate

C12H16O2 — CID 102176632

IUPACmethyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
SMILESCOC(=O)C1=C(C)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C12H16O2/c1-6-9-7-3-4-8(5-7)11(9)10(6)12(13)14-2/h7-9,11H,3-5H2,1-2H3/t7-,8+,9+,11-/m1/s1
InChIKeyDIMJQDHLNRUYCM-UYAYMFIHSA-N
MW192.26 g/mol
LogP2.15
Rot. Bonds1

About methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate

methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate (PubChem CID 102176632) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
PubChem CID102176632
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Namemethyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
SMILESCOC(=O)C1=C(C)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C12H16O2/c1-6-9-7-3-4-8(5-7)11(9)10(6)12(13)14-2/h7-9,11H,3-5H2,1-2H3/t7-,8+,9+,11-/m1/s1
InChIKeyDIMJQDHLNRUYCM-UYAYMFIHSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate with MolForge

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Related Compounds

methyl (1R,2S,5R,6S)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 10856315
tetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate
CID 134941321
methyl 4-(4-methoxyphenyl)tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 73067038
methyl (1R,2S,5R,6S)-4-(4-methoxyphenyl)tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 102176617
ethyl (1R,2S,6R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate
CID 135069663
dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 124541983
tricyclo[4.2.1.02,5]non-3-ene-3,4-dicarboxylic acid
CID 121221009
methyl 3-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 147502721
ethyl (1S,2R,5S,6R)-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 122387210
methyl 4-[(1S,2R,3S,4R)-3-cyano-2-bicyclo[2.2.1]heptanyl]benzoate
CID 102467612
bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 160697339
dimethyl (1R,3S,6S,8R)-3,6-dimethyltricyclo[6.2.1.02,7]undeca-2(7),4-diene-4,5-dicarboxylate
CID 98158891

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate?
The IUPAC name of methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate (CID 102176632) is methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate.
What is the SMILES notation for methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate?
The canonical SMILES for methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate is COC(=O)C1=C(C)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12.
What is the InChIKey of methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate?
The InChIKey is DIMJQDHLNRUYCM-UYAYMFIHSA-N. The full InChI is InChI=1S/C12H16O2/c1-6-9-7-3-4-8(5-7)11(9)10(6)12(13)14-2/h7-9,11H,3-5H2,1-2H3/t7-,8+,9+,11-/m1/s1.
What are the key properties of methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate?
methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate has a molecular weight of 192.26 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate is sourced from PubChem (CID 102176632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).