[(2R,5S)-5-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] oct-2-enoate

C33H50O4 — CID 154375613

IUPAC[(2R,5S)-5-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] oct-2-enoate
SMILESCCCCCC=CC(=O)O[C@@H]1CO[C@@H](c2ccc(C34CCC(CCCCCCC)(CC3)CC4)cc2)CO1
InChIInChI=1S/C33H50O4/c1-3-5-7-9-11-13-30(34)37-31-26-35-29(25-36-31)27-14-16-28(17-15-27)33-22-19-32(20-23-33,21-24-33)18-12-10-8-6-4-2/h11,13-17,29,31H,3-10,12,18-26H2,1-2H3/t29-,31-,32?,33?/m1/s1
InChIKeyMWFAUCNDUYMQME-HJFJHXFHSA-N
MW510.76 g/mol
LogP8.73
Rot. Bonds14

About [(2R,5S)-5-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] oct-2-enoate

[(2R,5S)-5-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] oct-2-enoate (PubChem CID 154375613) has the molecular formula C33H50O4 and a molecular weight of 510.76 g/mol. Its IUPAC name is [(2R,5S)-5-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] oct-2-enoate.

Molecular Properties

Compound Name[(2R,5S)-5-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] oct-2-enoate
PubChem CID154375613
Molecular FormulaC33H50O4
Molecular Weight510.76 g/mol
Exact Mass510.37
IUPAC Name[(2R,5S)-5-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] oct-2-enoate
SMILESCCCCCC=CC(=O)O[C@@H]1CO[C@@H](c2ccc(C34CCC(CCCCCCC)(CC3)CC4)cc2)CO1
InChIInChI=1S/C33H50O4/c1-3-5-7-9-11-13-30(34)37-31-26-35-29(25-36-31)27-14-16-28(17-15-27)33-22-19-32(20-23-33,21-24-33)18-12-10-8-6-4-2/h11,13-17,29,31H,3-10,12,18-26H2,1-2H3/t29-,31-,32?,33?/m1/s1
InChIKeyMWFAUCNDUYMQME-HJFJHXFHSA-N
XLogP8.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] hex-3-enoate
CID 57243187
(2S,5S)-2-[(E)-hept-2-enoxy]-5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane
CID 86756405
[4-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hept-2-enoate
CID 54499890
(2S,5S)-2-[(E)-but-2-enoxy]-5-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane
CID 86756399
1-heptyl-4-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane
CID 21257786
4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid
CID 12947945
1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane
CID 21257781
1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane
CID 54045269
1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane
CID 54323205
propyl 4-(4-pentyl-1-bicyclo[2.2.2]octanyl)benzoate
CID 70501230
1-(4-methylphenyl)-4-pentylbicyclo[2.2.2]octane
CID 86138928
[4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate
CID 54413113

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] oct-2-enoate?
The IUPAC name of [(2R,5S)-5-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] oct-2-enoate (CID 154375613) is [(2R,5S)-5-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] oct-2-enoate.
What is the SMILES notation for [(2R,5S)-5-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] oct-2-enoate?
The canonical SMILES for [(2R,5S)-5-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] oct-2-enoate is CCCCCC=CC(=O)O[C@@H]1CO[C@@H](c2ccc(C34CCC(CCCCCCC)(CC3)CC4)cc2)CO1.
What is the InChIKey of [(2R,5S)-5-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] oct-2-enoate?
The InChIKey is MWFAUCNDUYMQME-HJFJHXFHSA-N. The full InChI is InChI=1S/C33H50O4/c1-3-5-7-9-11-13-30(34)37-31-26-35-29(25-36-31)27-14-16-28(17-15-27)33-22-19-32(20-23-33,21-24-33)18-12-10-8-6-4-2/h11,13-17,29,31H,3-10,12,18-26H2,1-2H3/t29-,31-,32?,33?/m1/s1.
What are the key properties of [(2R,5S)-5-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] oct-2-enoate?
[(2R,5S)-5-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] oct-2-enoate has a molecular weight of 510.76 g/mol, XLogP of 8.73, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] oct-2-enoate is sourced from PubChem (CID 154375613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).