[4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate

C34H38O9 — CID 165087566

IUPAC[4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate
SMILESCCCCOCCOC1OC(COC(=O)c2ccccc2)C(C)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C34H38O9/c1-3-4-20-38-21-22-39-34-30(43-33(37)27-18-12-7-13-19-27)29(42-32(36)26-16-10-6-11-17-26)24(2)28(41-34)23-40-31(35)25-14-8-5-9-15-25/h5-19,24,28-30,34H,3-4,20-23H2,1-2H3
InChIKeyLYFCQPKACRLMFZ-UHFFFAOYSA-N
MW590.67 g/mol
LogP5.49
Rot. Bonds14

About [4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate

[4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate (PubChem CID 165087566) has the molecular formula C34H38O9 and a molecular weight of 590.67 g/mol. Its IUPAC name is [4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate
PubChem CID165087566
Molecular FormulaC34H38O9
Molecular Weight590.67 g/mol
Exact Mass590.25
IUPAC Name[4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate
SMILESCCCCOCCOC1OC(COC(=O)c2ccccc2)C(C)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C34H38O9/c1-3-4-20-38-21-22-39-34-30(43-33(37)27-18-12-7-13-19-27)29(42-32(36)26-16-10-6-11-17-26)24(2)28(41-34)23-40-31(35)25-14-8-5-9-15-25/h5-19,24,28-30,34H,3-4,20-23H2,1-2H3
InChIKeyLYFCQPKACRLMFZ-UHFFFAOYSA-N
XLogP5.49
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.67
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S,6S)-3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate
CID 165082631
[3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate
CID 76686162
[(3R,6S)-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 154009227
[(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate
CID 174135255
[(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate
CID 70328530
[4,5-dibenzoyloxy-3-methyl-6-[4,5,6-tribenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 118963626
2-[2-[2-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyliminoazanide
CID 140539836
[(3R,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 89404794
[(2R,3S,4S,5R)-3,4,5-tribenzoyloxy-6-[2-(octadecanoylamino)ethoxy]oxan-2-yl]methyl benzoate
CID 90936285
[(2R,3R,4S,5R,6R)-3-benzoyloxy-2-[[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-3-methyloxan-2-yl]methoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-5-methyloxan-4-yl] benzoate
CID 126705406
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-3-dodecoxy-2-(octadecanoylamino)propoxy]oxan-2-yl]methyl benzoate
CID 101215248
(3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate
CID 160727114

Frequently Asked Questions

What is the IUPAC name of [4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate?
The IUPAC name of [4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate (CID 165087566) is [4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate?
The canonical SMILES for [4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate is CCCCOCCOC1OC(COC(=O)c2ccccc2)C(C)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate?
The InChIKey is LYFCQPKACRLMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O9/c1-3-4-20-38-21-22-39-34-30(43-33(37)27-18-12-7-13-19-27)29(42-32(36)26-16-10-6-11-17-26)24(2)28(41-34)23-40-31(35)25-14-8-5-9-15-25/h5-19,24,28-30,34H,3-4,20-23H2,1-2H3.
What are the key properties of [4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate?
[4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate has a molecular weight of 590.67 g/mol, XLogP of 5.49, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 165087566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).