diethyl (1R,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-2,8-dicarboxylate

C15H20O4 — CID 139250185

IUPACdiethyl (1R,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-2,8-dicarboxylate
SMILESCCOC(=O)C1=CC=C[C@H]2C[C@H](C(=O)OCC)[C@H]1C2
InChIInChI=1S/C15H20O4/c1-3-18-14(16)11-7-5-6-10-8-12(11)13(9-10)15(17)19-4-2/h5-7,10,12-13H,3-4,8-9H2,1-2H3/t10-,12+,13+/m1/s1
InChIKeyCCSMJKQJTLPSFC-WXHSDQCUSA-N
MW264.32 g/mol
LogP2.25
Rot. Bonds4

About diethyl (1R,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-2,8-dicarboxylate

diethyl (1R,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-2,8-dicarboxylate (PubChem CID 139250185) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is diethyl (1R,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-2,8-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-2,8-dicarboxylate
PubChem CID139250185
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namediethyl (1R,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-2,8-dicarboxylate
SMILESCCOC(=O)C1=CC=C[C@H]2C[C@H](C(=O)OCC)[C@H]1C2
InChIInChI=1S/C15H20O4/c1-3-18-14(16)11-7-5-6-10-8-12(11)13(9-10)15(17)19-4-2/h5-7,10,12-13H,3-4,8-9H2,1-2H3/t10-,12+,13+/m1/s1
InChIKeyCCSMJKQJTLPSFC-WXHSDQCUSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate
CID 75152145
diethyl (1S,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-3,8-dicarboxylate
CID 139250188
diethyl (1R,6S,7R)-bicyclo[4.2.1]nona-2,4-diene-2,7-dicarboxylate
CID 139250190
diethyl (1R,6S,7R)-bicyclo[4.2.1]nona-2,4-diene-3,7-dicarboxylate
CID 139250193
dimethyl (1S,10S,13S,14R,16R)-14-ethenyl-9-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-3,6,11-triene-3,4-dicarboxylate
CID 155929909
Ethyl tricyclo[5.2.1.02,6]deca-2(6),3-diene-4-carboxylate
CID 58044022
Diethyl tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate
CID 85802820
Bis(prop-2-enyl) tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylate
CID 117614781
Bis(prop-2-enyl) tricyclo[5.2.1.02,6]deca-4,8-diene-4,8-dicarboxylate
CID 117614795
Prop-2-enyl 4-(1-oxo-1-prop-2-enoxybut-2-en-2-yl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate
CID 123759786
octyl 6-ethyl-4-[(E)-prop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate
CID 139316254
Methyl 4,6-bis(ethenyl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate
CID 145756189

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-2,8-dicarboxylate?
The IUPAC name of diethyl (1R,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-2,8-dicarboxylate (CID 139250185) is diethyl (1R,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-2,8-dicarboxylate.
What is the SMILES notation for diethyl (1R,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-2,8-dicarboxylate?
The canonical SMILES for diethyl (1R,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-2,8-dicarboxylate is CCOC(=O)C1=CC=C[C@H]2C[C@H](C(=O)OCC)[C@H]1C2.
What is the InChIKey of diethyl (1R,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-2,8-dicarboxylate?
The InChIKey is CCSMJKQJTLPSFC-WXHSDQCUSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-18-14(16)11-7-5-6-10-8-12(11)13(9-10)15(17)19-4-2/h5-7,10,12-13H,3-4,8-9H2,1-2H3/t10-,12+,13+/m1/s1.
What are the key properties of diethyl (1R,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-2,8-dicarboxylate?
diethyl (1R,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-2,8-dicarboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-2,8-dicarboxylate is sourced from PubChem (CID 139250185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).