dibenzyl 2-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]propanedioate

C54H56O10 — CID 58850430

IUPACdibenzyl 2-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]propanedioate
SMILESO=C(OCc1ccccc1)C(CCCOC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C54H56O10/c55-52(62-38-45-28-15-5-16-29-45)47(53(56)63-39-46-30-17-6-18-31-46)32-19-33-58-54-51(61-37-44-26-13-4-14-27-44)50(60-36-43-24-11-3-12-25-43)49(59-35-42-22-9-2-10-23-42)48(64-54)40-57-34-41-20-7-1-8-21-41/h1-18,20-31,47-51,54H,19,32-40H2
InChIKeySJRRJZKNRIIBRX-UHFFFAOYSA-N
MW865.03 g/mol
LogP9.58
Rot. Bonds24

About dibenzyl 2-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]propanedioate

dibenzyl 2-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]propanedioate (PubChem CID 58850430) has the molecular formula C54H56O10 and a molecular weight of 865.03 g/mol. Its IUPAC name is dibenzyl 2-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]propanedioate
PubChem CID58850430
Molecular FormulaC54H56O10
Molecular Weight865.03 g/mol
Exact Mass864.39
IUPAC Namedibenzyl 2-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]propanedioate
SMILESO=C(OCc1ccccc1)C(CCCOC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C54H56O10/c55-52(62-38-45-28-15-5-16-29-45)47(53(56)63-39-46-30-17-6-18-31-46)32-19-33-58-54-51(61-37-44-26-13-4-14-27-44)50(60-36-43-24-11-3-12-25-43)49(59-35-42-22-9-2-10-23-42)48(64-54)40-57-34-41-20-7-1-8-21-41/h1-18,20-31,47-51,54H,19,32-40H2
InChIKeySJRRJZKNRIIBRX-UHFFFAOYSA-N
XLogP9.58
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.03
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

triphenyl-[3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]phosphanium
CID 101007759
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-(3-phenylpropoxy)oxolane
CID 10951628
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
3-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanal
CID 171563753
(2R,3R,4S,5R,6R)-2-pent-4-enoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10483847
(3S,4R,5R)-2-(2-phenylethoxy)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 102030658
(2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 14018148
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-2-ol
CID 54589858
1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol
CID 59819467
2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 3665979

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]propanedioate?
The IUPAC name of dibenzyl 2-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]propanedioate (CID 58850430) is dibenzyl 2-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]propanedioate?
The canonical SMILES for dibenzyl 2-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]propanedioate is O=C(OCc1ccccc1)C(CCCOC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]propanedioate?
The InChIKey is SJRRJZKNRIIBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56O10/c55-52(62-38-45-28-15-5-16-29-45)47(53(56)63-39-46-30-17-6-18-31-46)32-19-33-58-54-51(61-37-44-26-13-4-14-27-44)50(60-36-43-24-11-3-12-25-43)49(59-35-42-22-9-2-10-23-42)48(64-54)40-57-34-41-20-7-1-8-21-41/h1-18,20-31,47-51,54H,19,32-40H2.
What are the key properties of dibenzyl 2-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]propanedioate?
dibenzyl 2-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]propanedioate has a molecular weight of 865.03 g/mol, XLogP of 9.58, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]propanedioate is sourced from PubChem (CID 58850430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).