[3,5-bis(phenylmethoxy)-2-[4,5,6-tris(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] benzoate

C52H52O10 — CID 163035565

IUPAC[3,5-bis(phenylmethoxy)-2-[4,5,6-tris(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] benzoate
SMILESO=C(OC1C(OCc2ccccc2)COC(OC2COC(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C52H52O10/c53-50(43-29-17-6-18-30-43)62-47-44(54-31-38-19-7-1-8-20-38)36-60-52(49(47)57-34-41-25-13-4-14-26-41)61-45-37-59-51(58-35-42-27-15-5-16-28-42)48(56-33-40-23-11-3-12-24-40)46(45)55-32-39-21-9-2-10-22-39/h1-30,44-49,51-52H,31-37H2
InChIKeyILKYCQJJXUVGQA-UHFFFAOYSA-N
MW836.98 g/mol
LogP8.87
Rot. Bonds19

About [3,5-bis(phenylmethoxy)-2-[4,5,6-tris(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] benzoate

[3,5-bis(phenylmethoxy)-2-[4,5,6-tris(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] benzoate (PubChem CID 163035565) has the molecular formula C52H52O10 and a molecular weight of 836.98 g/mol. Its IUPAC name is [3,5-bis(phenylmethoxy)-2-[4,5,6-tris(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] benzoate.

Molecular Properties

Compound Name[3,5-bis(phenylmethoxy)-2-[4,5,6-tris(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] benzoate
PubChem CID163035565
Molecular FormulaC52H52O10
Molecular Weight836.98 g/mol
Exact Mass836.36
IUPAC Name[3,5-bis(phenylmethoxy)-2-[4,5,6-tris(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] benzoate
SMILESO=C(OC1C(OCc2ccccc2)COC(OC2COC(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C52H52O10/c53-50(43-29-17-6-18-30-43)62-47-44(54-31-38-19-7-1-8-20-38)36-60-52(49(47)57-34-41-25-13-4-14-26-41)61-45-37-59-51(58-35-42-27-15-5-16-28-42)48(56-33-40-23-11-3-12-24-40)46(45)55-32-39-21-9-2-10-22-39/h1-30,44-49,51-52H,31-37H2
InChIKeyILKYCQJJXUVGQA-UHFFFAOYSA-N
XLogP8.87
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.98
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 45050684
[3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate
CID 162876511
[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389
[(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 102458437
[(2S,3R,4R,5R)-2-[(3S,4S,5R,6S)-4,5-diacetyloxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate
CID 10509650
[(1R,4R,5R,6S,7R)-4,6-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate
CID 154033714
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
(2S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-ynoxyoxane
CID 135033062
[(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101078946
[(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168602
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
[(3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-methoxybenzoate
CID 101355074

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(phenylmethoxy)-2-[4,5,6-tris(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] benzoate?
The IUPAC name of [3,5-bis(phenylmethoxy)-2-[4,5,6-tris(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] benzoate (CID 163035565) is [3,5-bis(phenylmethoxy)-2-[4,5,6-tris(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] benzoate.
What is the SMILES notation for [3,5-bis(phenylmethoxy)-2-[4,5,6-tris(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] benzoate?
The canonical SMILES for [3,5-bis(phenylmethoxy)-2-[4,5,6-tris(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] benzoate is O=C(OC1C(OCc2ccccc2)COC(OC2COC(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C1OCc1ccccc1)c1ccccc1.
What is the InChIKey of [3,5-bis(phenylmethoxy)-2-[4,5,6-tris(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] benzoate?
The InChIKey is ILKYCQJJXUVGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52O10/c53-50(43-29-17-6-18-30-43)62-47-44(54-31-38-19-7-1-8-20-38)36-60-52(49(47)57-34-41-25-13-4-14-26-41)61-45-37-59-51(58-35-42-27-15-5-16-28-42)48(56-33-40-23-11-3-12-24-40)46(45)55-32-39-21-9-2-10-22-39/h1-30,44-49,51-52H,31-37H2.
What are the key properties of [3,5-bis(phenylmethoxy)-2-[4,5,6-tris(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] benzoate?
[3,5-bis(phenylmethoxy)-2-[4,5,6-tris(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] benzoate has a molecular weight of 836.98 g/mol, XLogP of 8.87, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(phenylmethoxy)-2-[4,5,6-tris(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] benzoate is sourced from PubChem (CID 163035565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).