diethyl (1S,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-3,8-dicarboxylate

C15H20O4 — CID 139250188

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

About diethyl (1S,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-3,8-dicarboxylate

diethyl (1S,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-3,8-dicarboxylate (PubChem CID 139250188) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is diethyl (1S,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-3,8-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-3,8-dicarboxylate
PubChem CID139250188
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namediethyl (1S,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-3,8-dicarboxylate
SMILESCCOC(=O)C1=C[C@@H]2C[C@@H](C=C1)C[C@@H]2C(=O)OCC
InChIInChI=1S/C15H20O4/c1-3-18-14(16)11-6-5-10-7-12(9-11)13(8-10)15(17)19-4-2/h5-6,9-10,12-13H,3-4,7-8H2,1-2H3/t10-,12+,13+/m1/s1
InChIKeyHSHBZPGCZTZOTP-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 (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate
CID 5478970
(6aS,9R,9aR,9bR)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one
CID 10537553
(6aR,9R,9aS,9bS)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one
CID 162872212
(6aS,9S,9aR,9bR)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one
CID 10657224
rel-(+)-(1R,10R)-cembra-2E,4E,7E,11Z-tetraen-20,10-olide
CID 70698096
methyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate
CID 75152145
7,11-Dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one
CID 77916079
(4S,13S)-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one
CID 162869670
(6aR,9S,9aS,9bS)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one
CID 162872213
(4R,13R)-11-methyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one
CID 162955521
methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate
CID 163055192
(4R,5E,7E,10E,13R)-11-methyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one
CID 163188442

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-3,8-dicarboxylate?
The IUPAC name of diethyl (1S,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-3,8-dicarboxylate (CID 139250188) is diethyl (1S,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-3,8-dicarboxylate.
What is the SMILES notation for diethyl (1S,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-3,8-dicarboxylate?
The canonical SMILES for diethyl (1S,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-3,8-dicarboxylate is CCOC(=O)C1=C[C@@H]2C[C@@H](C=C1)C[C@@H]2C(=O)OCC.
What is the InChIKey of diethyl (1S,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-3,8-dicarboxylate?
The InChIKey is HSHBZPGCZTZOTP-WXHSDQCUSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-18-14(16)11-6-5-10-7-12(9-11)13(8-10)15(17)19-4-2/h5-6,9-10,12-13H,3-4,7-8H2,1-2H3/t10-,12+,13+/m1/s1.
What are the key properties of diethyl (1S,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-3,8-dicarboxylate?
diethyl (1S,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-3,8-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 (1S,6R,8S)-bicyclo[4.2.1]nona-2,4-diene-3,8-dicarboxylate is sourced from PubChem (CID 139250188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).