methyl (7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate

C12H14O2 — CID 134960739

IUPACmethyl (7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate
SMILESCOC(=O)C1=CC2C[C@H]1C1CC=CC21
InChIInChI=1S/C12H14O2/c1-14-12(13)11-6-7-5-10(11)9-4-2-3-8(7)9/h2-3,6-10H,4-5H2,1H3/t7?,8?,9?,10-/m0/s1
InChIKeyGQTXDQBTQWVOLN-VVIYDGDNSA-N
MW190.24 g/mol
LogP1.93
Rot. Bonds1

About methyl (7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate

methyl (7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate (PubChem CID 134960739) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is methyl (7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate
PubChem CID134960739
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Namemethyl (7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate
SMILESCOC(=O)C1=CC2C[C@H]1C1CC=CC21
InChIInChI=1S/C12H14O2/c1-14-12(13)11-6-7-5-10(11)9-4-2-3-8(7)9/h2-3,6-10H,4-5H2,1H3/t7?,8?,9?,10-/m0/s1
InChIKeyGQTXDQBTQWVOLN-VVIYDGDNSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl bicyclo(2.2.1)hepta-2,5-diene-2,3-dicarboxylate
CID 136763
4,7-Methano-1H-indene-2,6-dicarboxylic acid, 3a,4,7,7a-tetrahydro-
CID 27468962
Methyl bicyclo(2.2.1)hept-2-ene-2-carboxylate
CID 13546769
Dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 304405
3a,4,7,7a-tetrahydro-1H-4,7-methanoindene-2,6-dicarboxylic acid
CID 296887
1-Deoxypentalenate
CID 70678894
Dimethyl tricyclo[4.2.2.0~2,5~]deca-3,7,9-triene-7,8-dicarboxylate
CID 2850216
Bicyclo[2.2.1]hept-2-en-5-ylacetoxy-methane
CID 22179016
ethyl (1S,2S,6R,7R)-5-oxo-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate
CID 50922993
dimethyl (1S,4R)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 10987479
dimethyl (1R,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 134993403
Methyl 3-methylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 13129899

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate?
The IUPAC name of methyl (7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate (CID 134960739) is methyl (7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate.
What is the SMILES notation for methyl (7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate?
The canonical SMILES for methyl (7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate is COC(=O)C1=CC2C[C@H]1C1CC=CC21.
What is the InChIKey of methyl (7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate?
The InChIKey is GQTXDQBTQWVOLN-VVIYDGDNSA-N. The full InChI is InChI=1S/C12H14O2/c1-14-12(13)11-6-7-5-10(11)9-4-2-3-8(7)9/h2-3,6-10H,4-5H2,1H3/t7?,8?,9?,10-/m0/s1.
What are the key properties of methyl (7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate?
methyl (7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate has a molecular weight of 190.24 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-tricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate is sourced from PubChem (CID 134960739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).