ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C17H24O5 — CID 134918700

IUPACethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCCOC(=O)C1=C(OCCOC2CCCCO2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C17H24O5/c1-2-19-17(18)15-12-6-7-13(11-12)16(15)22-10-9-21-14-5-3-4-8-20-14/h6-7,12-14H,2-5,8-11H2,1H3/t12-,13+,14?/m0/s1
InChIKeyLEGIOMNVDJYTJQ-WLDKUNSKSA-N
MW308.37 g/mol
LogP2.57
Rot. Bonds7

About ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 134918700) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID134918700
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Nameethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCCOC(=O)C1=C(OCCOC2CCCCO2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C17H24O5/c1-2-19-17(18)15-12-6-7-13(11-12)16(15)22-10-9-21-14-5-3-4-8-20-14/h6-7,12-14H,2-5,8-11H2,1H3/t12-,13+,14?/m0/s1
InChIKeyLEGIOMNVDJYTJQ-WLDKUNSKSA-N
XLogP2.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate with MolForge

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Related Compounds

[4-[(3Z)-3-ethylideneoxan-2-yl]oxy-5-methylcyclohexa-1,3-dien-1-yl] 6-(2-prop-2-enoyloxyethoxy)hexanoate
CID 163697171
ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxymethyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 10925319
methyl (3aS,7aS)-2-[4-(oxan-2-yloxy)butyl]-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 11078218
methyl (1S,4R)-3-[4-(oxan-2-yloxy)butyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 11771196
(5S)-4-(methoxymethoxy)-5-(oxan-2-yloxymethyl)-3,5-bis(prop-2-enyl)furan-2-one
CID 25232648
Methyl 3-[4-(oxan-2-yloxy)butyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 73095084
methyl (3aS,6aS)-2-[4-(oxan-2-yloxy)butyl]-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
CID 101988246

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 134918700) is ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is CCOC(=O)C1=C(OCCOC2CCCCO2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is LEGIOMNVDJYTJQ-WLDKUNSKSA-N. The full InChI is InChI=1S/C17H24O5/c1-2-19-17(18)15-12-6-7-13(11-12)16(15)22-10-9-21-14-5-3-4-8-20-14/h6-7,12-14H,2-5,8-11H2,1H3/t12-,13+,14?/m0/s1.
What are the key properties of ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 308.37 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 134918700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).