(1S,4R,5S)-5-[[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]methoxy]bicyclo[2.2.1]hept-2-ene

C28H44O8 — CID 102508315

IUPAC(1S,4R,5S)-5-[[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]methoxy]bicyclo[2.2.1]hept-2-ene
SMILESCOCCOCCOCCOCCOCCOCCOCc1ccc(CO[C@H]2C[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C28H44O8/c1-29-8-9-30-10-11-31-12-13-32-14-15-33-16-17-34-18-19-35-22-24-2-4-25(5-3-24)23-36-28-21-26-6-7-27(28)20-26/h2-7,26-28H,8-23H2,1H3/t26-,27-,28-/m0/s1
InChIKeyYYDUHNSDPWIRSX-KCHLEUMXSA-N
MW508.65 g/mol
LogP3.41
Rot. Bonds23

About (1S,4R,5S)-5-[[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]methoxy]bicyclo[2.2.1]hept-2-ene

(1S,4R,5S)-5-[[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]methoxy]bicyclo[2.2.1]hept-2-ene (PubChem CID 102508315) has the molecular formula C28H44O8 and a molecular weight of 508.65 g/mol. Its IUPAC name is (1S,4R,5S)-5-[[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]methoxy]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4R,5S)-5-[[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]methoxy]bicyclo[2.2.1]hept-2-ene
PubChem CID102508315
Molecular FormulaC28H44O8
Molecular Weight508.65 g/mol
Exact Mass508.30
IUPAC Name(1S,4R,5S)-5-[[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]methoxy]bicyclo[2.2.1]hept-2-ene
SMILESCOCCOCCOCCOCCOCCOCCOCc1ccc(CO[C@H]2C[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C28H44O8/c1-29-8-9-30-10-11-31-12-13-32-14-15-33-16-17-34-18-19-35-22-24-2-4-25(5-3-24)23-36-28-21-26-6-7-27(28)20-26/h2-7,26-28H,8-23H2,1H3/t26-,27-,28-/m0/s1
InChIKeyYYDUHNSDPWIRSX-KCHLEUMXSA-N
XLogP3.41
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-5-[[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]methoxy]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R,5S)-5-[[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]methoxy]bicyclo[2.2.1]hept-2-ene (CID 102508315) is (1S,4R,5S)-5-[[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]methoxy]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R,5S)-5-[[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]methoxy]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R,5S)-5-[[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]methoxy]bicyclo[2.2.1]hept-2-ene is COCCOCCOCCOCCOCCOCCOCc1ccc(CO[C@H]2C[C@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of (1S,4R,5S)-5-[[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]methoxy]bicyclo[2.2.1]hept-2-ene?
The InChIKey is YYDUHNSDPWIRSX-KCHLEUMXSA-N. The full InChI is InChI=1S/C28H44O8/c1-29-8-9-30-10-11-31-12-13-32-14-15-33-16-17-34-18-19-35-22-24-2-4-25(5-3-24)23-36-28-21-26-6-7-27(28)20-26/h2-7,26-28H,8-23H2,1H3/t26-,27-,28-/m0/s1.
What are the key properties of (1S,4R,5S)-5-[[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]methoxy]bicyclo[2.2.1]hept-2-ene?
(1S,4R,5S)-5-[[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]methoxy]bicyclo[2.2.1]hept-2-ene has a molecular weight of 508.65 g/mol, XLogP of 3.41, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-5-[[4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]methoxy]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 102508315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).