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

C18H26O5 — CID 10925319

IUPACethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxymethyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCCOC(=O)C1=C(COCCOC2CCCCO2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C18H26O5/c1-2-21-18(19)17-14-7-6-13(11-14)15(17)12-20-9-10-23-16-5-3-4-8-22-16/h6-7,13-14,16H,2-5,8-12H2,1H3/t13-,14+,16?/m1/s1
InChIKeyUFWPIPWVMKAQGK-CNYCQXTOSA-N
MW322.40 g/mol
LogP2.61
Rot. Bonds8

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

ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxymethyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 10925319) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxymethyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxymethyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID10925319
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Nameethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxymethyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCCOC(=O)C1=C(COCCOC2CCCCO2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C18H26O5/c1-2-21-18(19)17-14-7-6-13(11-14)15(17)12-20-9-10-23-16-5-3-4-8-22-16/h6-7,13-14,16H,2-5,8-12H2,1H3/t13-,14+,16?/m1/s1
InChIKeyUFWPIPWVMKAQGK-CNYCQXTOSA-N
XLogP2.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.61
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'}

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Related Compounds

ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 134918700
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate
CID 15226312
2-O-ethyl 3-O-hexyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 20314866
Dibutyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 22754159
Dipentyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 22754181
3-O-hexyl 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 22754207
butyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate
CID 66827568
5-[3-Hexyl-4-(oxan-2-yloxy)undecyl]-2,3-dihydropyran-6-one
CID 70116749
ethyl 7-[(1R,2S)-2-[4-methoxy-3-(oxan-2-yloxy)octyl]-5-oxocyclopentyl]hept-2-enoate
CID 70589935
Bis(2-methylpropyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 70926154
3-O-(3-methylbutyl) 2-O-propyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 140628557
Ethyl 2-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)cyclohex-3-en-1-yl]acetate
CID 140917385

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxymethyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxymethyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 10925319) is ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxymethyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxymethyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxymethyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is CCOC(=O)C1=C(COCCOC2CCCCO2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxymethyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is UFWPIPWVMKAQGK-CNYCQXTOSA-N. The full InChI is InChI=1S/C18H26O5/c1-2-21-18(19)17-14-7-6-13(11-14)15(17)12-20-9-10-23-16-5-3-4-8-22-16/h6-7,13-14,16H,2-5,8-12H2,1H3/t13-,14+,16?/m1/s1.
What are the key properties of ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxymethyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxymethyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 2.61, 8 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)ethoxymethyl]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 10925319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).