[(3S)-1-[(4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]heptadec-1-en-3-yl] acetate

C34H56O5 — CID 177486467

IUPAC[(3S)-1-[(4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]heptadec-1-en-3-yl] acetate
SMILESCCCCCCCCCCCCCC[C@@H](C=C[C@H]1C[C@@H](CCOCc2ccccc2)OC(C)(C)O1)OC(C)=O
InChIInChI=1S/C34H56O5/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-31(37-29(2)35)23-24-32-27-33(39-34(3,4)38-32)25-26-36-28-30-20-17-16-18-21-30/h16-18,20-21,23-24,31-33H,5-15,19,22,25-28H2,1-4H3/t31-,32-,33+/m0/s1
InChIKeySJUVXUUQDKNSCO-XFCANUNOSA-N
MW544.82 g/mol
LogP9.08
Rot. Bonds21

About [(3S)-1-[(4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]heptadec-1-en-3-yl] acetate

[(3S)-1-[(4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]heptadec-1-en-3-yl] acetate (PubChem CID 177486467) has the molecular formula C34H56O5 and a molecular weight of 544.82 g/mol. Its IUPAC name is [(3S)-1-[(4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]heptadec-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-1-[(4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]heptadec-1-en-3-yl] acetate
PubChem CID177486467
Molecular FormulaC34H56O5
Molecular Weight544.82 g/mol
Exact Mass544.41
IUPAC Name[(3S)-1-[(4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]heptadec-1-en-3-yl] acetate
SMILESCCCCCCCCCCCCCC[C@@H](C=C[C@H]1C[C@@H](CCOCc2ccccc2)OC(C)(C)O1)OC(C)=O
InChIInChI=1S/C34H56O5/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-31(37-29(2)35)23-24-32-27-33(39-34(3,4)38-32)25-26-36-28-30-20-17-16-18-21-30/h16-18,20-21,23-24,31-33H,5-15,19,22,25-28H2,1-4H3/t31-,32-,33+/m0/s1
InChIKeySJUVXUUQDKNSCO-XFCANUNOSA-N
XLogP9.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.82
LogP ≤ 59.08
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

2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
(4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane
CID 56594681
3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol
CID 10496214
(E)-3-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]prop-2-en-1-ol
CID 134972307
[(1R)-1-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-2,2,2-trifluoroethyl] acetate
CID 10384885
benzyl (E,4S)-4-(2-phenylsulfanylpropanoyloxy)dodec-2-enoate
CID 10838031
(1R)-1-[(4R,5R)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 70675862
[(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate
CID 22800251
(2-oxo-14-phenylmethoxytetradec-3-yn-5-yl) acetate
CID 46217133
[(2R,4S,6R)-6-hexyl-2-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl] acetate
CID 100969927
tributyl-[(E)-5-[(4R,6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]stannane
CID 11238986
(4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane
CID 102467906

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]heptadec-1-en-3-yl] acetate?
The IUPAC name of [(3S)-1-[(4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]heptadec-1-en-3-yl] acetate (CID 177486467) is [(3S)-1-[(4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]heptadec-1-en-3-yl] acetate.
What is the SMILES notation for [(3S)-1-[(4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]heptadec-1-en-3-yl] acetate?
The canonical SMILES for [(3S)-1-[(4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]heptadec-1-en-3-yl] acetate is CCCCCCCCCCCCCC[C@@H](C=C[C@H]1C[C@@H](CCOCc2ccccc2)OC(C)(C)O1)OC(C)=O.
What is the InChIKey of [(3S)-1-[(4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]heptadec-1-en-3-yl] acetate?
The InChIKey is SJUVXUUQDKNSCO-XFCANUNOSA-N. The full InChI is InChI=1S/C34H56O5/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-31(37-29(2)35)23-24-32-27-33(39-34(3,4)38-32)25-26-36-28-30-20-17-16-18-21-30/h16-18,20-21,23-24,31-33H,5-15,19,22,25-28H2,1-4H3/t31-,32-,33+/m0/s1.
What are the key properties of [(3S)-1-[(4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]heptadec-1-en-3-yl] acetate?
[(3S)-1-[(4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]heptadec-1-en-3-yl] acetate has a molecular weight of 544.82 g/mol, XLogP of 9.08, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]heptadec-1-en-3-yl] acetate is sourced from PubChem (CID 177486467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).