dimethyl (1R,5R)-1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,6-dicarboxylate

C14H16O4 — CID 101100221

IUPACdimethyl (1R,5R)-1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,6-dicarboxylate
SMILESCOC(=O)C1=CC2C3(C(=O)OC)C=C[C@]1(C)[C@@]23C
InChIInChI=1S/C14H16O4/c1-12-5-6-14(11(16)18-4)9(13(12,14)2)7-8(12)10(15)17-3/h5-7,9H,1-4H3/t9?,12-,13+,14?/m0/s1
InChIKeyYJVVTSKZHFYTOG-VANKOWKTSA-N
MW248.28 g/mol
LogP1.47
Rot. Bonds2

About dimethyl (1R,5R)-1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,6-dicarboxylate

dimethyl (1R,5R)-1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,6-dicarboxylate (PubChem CID 101100221) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is dimethyl (1R,5R)-1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,5R)-1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,6-dicarboxylate
PubChem CID101100221
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namedimethyl (1R,5R)-1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,6-dicarboxylate
SMILESCOC(=O)C1=CC2C3(C(=O)OC)C=C[C@]1(C)[C@@]23C
InChIInChI=1S/C14H16O4/c1-12-5-6-14(11(16)18-4)9(13(12,14)2)7-8(12)10(15)17-3/h5-7,9H,1-4H3/t9?,12-,13+,14?/m0/s1
InChIKeyYJVVTSKZHFYTOG-VANKOWKTSA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,5R)-1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,6-dicarboxylate?
The IUPAC name of dimethyl (1R,5R)-1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,6-dicarboxylate (CID 101100221) is dimethyl (1R,5R)-1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,6-dicarboxylate.
What is the SMILES notation for dimethyl (1R,5R)-1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,6-dicarboxylate?
The canonical SMILES for dimethyl (1R,5R)-1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,6-dicarboxylate is COC(=O)C1=CC2C3(C(=O)OC)C=C[C@]1(C)[C@@]23C.
What is the InChIKey of dimethyl (1R,5R)-1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,6-dicarboxylate?
The InChIKey is YJVVTSKZHFYTOG-VANKOWKTSA-N. The full InChI is InChI=1S/C14H16O4/c1-12-5-6-14(11(16)18-4)9(13(12,14)2)7-8(12)10(15)17-3/h5-7,9H,1-4H3/t9?,12-,13+,14?/m0/s1.
What are the key properties of dimethyl (1R,5R)-1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,6-dicarboxylate?
dimethyl (1R,5R)-1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,6-dicarboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,5R)-1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,6-dicarboxylate is sourced from PubChem (CID 101100221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).