[(3S,4S,6S)-3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate

C23H36O6 — CID 165082631

IUPAC[(3S,4S,6S)-3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate
SMILESCCCOCCOCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](C)[C@H](C)C1C
InChIInChI=1S/C23H36O6/c1-5-11-25-12-13-26-14-15-27-23-19(4)17(2)18(3)21(29-23)16-28-22(24)20-9-7-6-8-10-20/h6-10,17-19,21,23H,5,11-16H2,1-4H3/t17-,18-,19?,21?,23-/m0/s1
InChIKeyLZDDVHHSZVVKLO-LJMMJRCQSA-N
MW408.54 g/mol
LogP3.94
Rot. Bonds12

About [(3S,4S,6S)-3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate

[(3S,4S,6S)-3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate (PubChem CID 165082631) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is [(3S,4S,6S)-3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,4S,6S)-3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate
PubChem CID165082631
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name[(3S,4S,6S)-3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate
SMILESCCCOCCOCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](C)[C@H](C)C1C
InChIInChI=1S/C23H36O6/c1-5-11-25-12-13-26-14-15-27-23-19(4)17(2)18(3)21(29-23)16-28-22(24)20-9-7-6-8-10-20/h6-10,17-19,21,23H,5,11-16H2,1-4H3/t17-,18-,19?,21?,23-/m0/s1
InChIKeyLZDDVHHSZVVKLO-LJMMJRCQSA-N
XLogP3.94
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate
CID 76686162
[(3S,5R,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate
CID 90245346
[4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate
CID 165087566
[(3S,4S,6S)-6-[2-[2-[2-[3-[2-amino-3-[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[(2S,4S,5S)-6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate
CID 157152372
(6-benzoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate
CID 158352578
[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]methyl benzoate
CID 118241367
[(3R,6S)-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 154009227
[(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 11057178
(3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate
CID 160727114
[(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate
CID 174135255
[(3R,4S,6R)-3,4-dimethyl-5-(trifluoromethylsulfonyloxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
CID 160624409
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate?
The IUPAC name of [(3S,4S,6S)-3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate (CID 165082631) is [(3S,4S,6S)-3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3S,4S,6S)-3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate?
The canonical SMILES for [(3S,4S,6S)-3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate is CCCOCCOCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](C)[C@H](C)C1C.
What is the InChIKey of [(3S,4S,6S)-3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate?
The InChIKey is LZDDVHHSZVVKLO-LJMMJRCQSA-N. The full InChI is InChI=1S/C23H36O6/c1-5-11-25-12-13-26-14-15-27-23-19(4)17(2)18(3)21(29-23)16-28-22(24)20-9-7-6-8-10-20/h6-10,17-19,21,23H,5,11-16H2,1-4H3/t17-,18-,19?,21?,23-/m0/s1.
What are the key properties of [(3S,4S,6S)-3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate?
[(3S,4S,6S)-3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate has a molecular weight of 408.54 g/mol, XLogP of 3.94, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 165082631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).