3-[4-[2-[4-[[(2S,3S)-3-[[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]ethyl]cyclohexyl]propyl prop-2-enoate

C46H64O8 — CID 70118655

IUPAC3-[4-[2-[4-[[(2S,3S)-3-[[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]ethyl]cyclohexyl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCC1CCC(CCc2ccc(CO[C@H]3OCCO[C@@H]3OCc3ccc(CCC4CCC(CCCOC(=O)C=C)CC4)cc3)cc2)CC1
InChIInChI=1S/C46H64O8/c1-3-43(47)49-29-5-7-35-9-13-37(14-10-35)17-19-39-21-25-41(26-22-39)33-53-45-46(52-32-31-51-45)54-34-42-27-23-40(24-28-42)20-18-38-15-11-36(12-16-38)8-6-30-50-44(48)4-2/h3-4,21-28,35-38,45-46H,1-2,5-20,29-34H2/t35?,36?,37?,38?,45-,46-/m1/s1
InChIKeyPSRPWFTWHKSNFK-GAVBCLDGSA-N
MW745.01 g/mol
LogP9.62
Rot. Bonds22

About 3-[4-[2-[4-[[(2S,3S)-3-[[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]ethyl]cyclohexyl]propyl prop-2-enoate

3-[4-[2-[4-[[(2S,3S)-3-[[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]ethyl]cyclohexyl]propyl prop-2-enoate (PubChem CID 70118655) has the molecular formula C46H64O8 and a molecular weight of 745.01 g/mol. Its IUPAC name is 3-[4-[2-[4-[[(2S,3S)-3-[[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]ethyl]cyclohexyl]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-[2-[4-[[(2S,3S)-3-[[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]ethyl]cyclohexyl]propyl prop-2-enoate
PubChem CID70118655
Molecular FormulaC46H64O8
Molecular Weight745.01 g/mol
Exact Mass744.46
IUPAC Name3-[4-[2-[4-[[(2S,3S)-3-[[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]ethyl]cyclohexyl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCC1CCC(CCc2ccc(CO[C@H]3OCCO[C@@H]3OCc3ccc(CCC4CCC(CCCOC(=O)C=C)CC4)cc3)cc2)CC1
InChIInChI=1S/C46H64O8/c1-3-43(47)49-29-5-7-35-9-13-37(14-10-35)17-19-39-21-25-41(26-22-39)33-53-45-46(52-32-31-51-45)54-34-42-27-23-40(24-28-42)20-18-38-15-11-36(12-16-38)8-6-30-50-44(48)4-2/h3-4,21-28,35-38,45-46H,1-2,5-20,29-34H2/t35?,36?,37?,38?,45-,46-/m1/s1
InChIKeyPSRPWFTWHKSNFK-GAVBCLDGSA-N
XLogP9.62
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.01
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[4-[2-[4-[[(2S,3S)-3-[[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]ethyl]cyclohexyl]propyl prop-2-enoate with MolForge

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Related Compounds

[3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate
CID 70119068
12-[4-[4-[[(2S,3S)-3-[[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]phenoxy]dodecyl prop-2-enoate
CID 22940542
[3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 70118742
[(2R,3R)-3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 67660691
(2-cyanophenyl) 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate
CID 67676741
3-(3,4-dihydroxycyclohexyl)propyl prop-2-enoate
CID 141157724
3-(4-cyclohexylcyclohexyl)propyl prop-2-enoate
CID 70268228
[4-[2-[4-[4-(2-oxobut-3-enyl)cyclohexanecarbonyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)cyclohexane-1-carboxylate
CID 163872404
[4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethyl]cyclohexyl]methyl prop-2-enoate
CID 20753651
[(2S,3S)-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate
CID 70120219
3-[4-[4-[[(1R,2R)-2-[[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]methoxy]cyclohexyl]oxymethyl]phenyl]phenoxy]propyl prop-2-enoate
CID 22880289
[3-[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoate
CID 57102695

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[[(2S,3S)-3-[[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]ethyl]cyclohexyl]propyl prop-2-enoate?
The IUPAC name of 3-[4-[2-[4-[[(2S,3S)-3-[[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]ethyl]cyclohexyl]propyl prop-2-enoate (CID 70118655) is 3-[4-[2-[4-[[(2S,3S)-3-[[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]ethyl]cyclohexyl]propyl prop-2-enoate.
What is the SMILES notation for 3-[4-[2-[4-[[(2S,3S)-3-[[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]ethyl]cyclohexyl]propyl prop-2-enoate?
The canonical SMILES for 3-[4-[2-[4-[[(2S,3S)-3-[[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]ethyl]cyclohexyl]propyl prop-2-enoate is C=CC(=O)OCCCC1CCC(CCc2ccc(CO[C@H]3OCCO[C@@H]3OCc3ccc(CCC4CCC(CCCOC(=O)C=C)CC4)cc3)cc2)CC1.
What is the InChIKey of 3-[4-[2-[4-[[(2S,3S)-3-[[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]ethyl]cyclohexyl]propyl prop-2-enoate?
The InChIKey is PSRPWFTWHKSNFK-GAVBCLDGSA-N. The full InChI is InChI=1S/C46H64O8/c1-3-43(47)49-29-5-7-35-9-13-37(14-10-35)17-19-39-21-25-41(26-22-39)33-53-45-46(52-32-31-51-45)54-34-42-27-23-40(24-28-42)20-18-38-15-11-36(12-16-38)8-6-30-50-44(48)4-2/h3-4,21-28,35-38,45-46H,1-2,5-20,29-34H2/t35?,36?,37?,38?,45-,46-/m1/s1.
What are the key properties of 3-[4-[2-[4-[[(2S,3S)-3-[[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]ethyl]cyclohexyl]propyl prop-2-enoate?
3-[4-[2-[4-[[(2S,3S)-3-[[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]ethyl]cyclohexyl]propyl prop-2-enoate has a molecular weight of 745.01 g/mol, XLogP of 9.62, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[[(2S,3S)-3-[[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]ethyl]cyclohexyl]propyl prop-2-enoate is sourced from PubChem (CID 70118655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).