[(2R,4S,6R)-6-hexyl-2-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl] acetate

C22H34O5 — CID 100969927

IUPAC[(2R,4S,6R)-6-hexyl-2-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl] acetate
SMILESCCCCCC[C@@H]1C[C@H](OC(C)=O)O[C@H](CCCOCc2ccccc2)O1
InChIInChI=1S/C22H34O5/c1-3-4-5-9-13-20-16-22(25-18(2)23)27-21(26-20)14-10-15-24-17-19-11-7-6-8-12-19/h6-8,11-12,20-22H,3-5,9-10,13-17H2,1-2H3/t20-,21-,22-/m1/s1
InChIKeyZTJDHDCIZWTCBC-YPAWHYETSA-N
MW378.51 g/mol
LogP4.97
Rot. Bonds12

About [(2R,4S,6R)-6-hexyl-2-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl] acetate

[(2R,4S,6R)-6-hexyl-2-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl] acetate (PubChem CID 100969927) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(2R,4S,6R)-6-hexyl-2-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,6R)-6-hexyl-2-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl] acetate
PubChem CID100969927
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name[(2R,4S,6R)-6-hexyl-2-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl] acetate
SMILESCCCCCC[C@@H]1C[C@H](OC(C)=O)O[C@H](CCCOCc2ccccc2)O1
InChIInChI=1S/C22H34O5/c1-3-4-5-9-13-20-16-22(25-18(2)23)27-21(26-20)14-10-15-24-17-19-11-7-6-8-12-19/h6-8,11-12,20-22H,3-5,9-10,13-17H2,1-2H3/t20-,21-,22-/m1/s1
InChIKeyZTJDHDCIZWTCBC-YPAWHYETSA-N
XLogP4.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate
CID 101117759
acetic acid;butoxymethylbenzene
CID 139463153
[(6R)-4-methylidene-6-(2-phenylmethoxyethyl)oxan-2-yl] acetate
CID 11335263
azane;hexoxymethylbenzene
CID 174805489
1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone
CID 135054286
formaldehyde;octoxymethylbenzene;tungsten
CID 173433681
2-hexadecoxyethoxymethylbenzene
CID 19965709
benzyl 8-[3-(4-pentyloxetan-2-yl)oxiran-2-yl]octanoate
CID 134301769
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
(2S,3S)-5-ethoxy-3-methyl-2-(6-phenylmethoxyhexyl)oxolane
CID 101462232

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6R)-6-hexyl-2-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl] acetate?
The IUPAC name of [(2R,4S,6R)-6-hexyl-2-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl] acetate (CID 100969927) is [(2R,4S,6R)-6-hexyl-2-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl] acetate.
What is the SMILES notation for [(2R,4S,6R)-6-hexyl-2-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl] acetate?
The canonical SMILES for [(2R,4S,6R)-6-hexyl-2-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl] acetate is CCCCCC[C@@H]1C[C@H](OC(C)=O)O[C@H](CCCOCc2ccccc2)O1.
What is the InChIKey of [(2R,4S,6R)-6-hexyl-2-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl] acetate?
The InChIKey is ZTJDHDCIZWTCBC-YPAWHYETSA-N. The full InChI is InChI=1S/C22H34O5/c1-3-4-5-9-13-20-16-22(25-18(2)23)27-21(26-20)14-10-15-24-17-19-11-7-6-8-12-19/h6-8,11-12,20-22H,3-5,9-10,13-17H2,1-2H3/t20-,21-,22-/m1/s1.
What are the key properties of [(2R,4S,6R)-6-hexyl-2-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl] acetate?
[(2R,4S,6R)-6-hexyl-2-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl] acetate has a molecular weight of 378.51 g/mol, XLogP of 4.97, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,6R)-6-hexyl-2-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl] acetate is sourced from PubChem (CID 100969927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).