[4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate

C63H62O13S — CID 14505031

IUPAC[4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
SMILESCCSC1OC(COC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C63H62O13S/c1-2-77-63-58(76-61(66)50-36-22-9-23-37-50)56(75-60(65)49-34-20-8-21-35-49)54(74-59(64)48-32-18-7-19-33-48)52(73-63)43-71-62-57(70-41-47-30-16-6-17-31-47)55(69-40-46-28-14-5-15-29-46)53(68-39-45-26-12-4-13-27-45)51(72-62)42-67-38-44-24-10-3-11-25-44/h3-37,51-58,62-63H,2,38-43H2,1H3
InChIKeyZDOJMCMLKNFAKH-UHFFFAOYSA-N
MW1059.24 g/mol
LogP10.86
Rot. Bonds24

About [4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate

[4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate (PubChem CID 14505031) has the molecular formula C63H62O13S and a molecular weight of 1059.24 g/mol. Its IUPAC name is [4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
PubChem CID14505031
Molecular FormulaC63H62O13S
Molecular Weight1059.24 g/mol
Exact Mass1058.39
IUPAC Name[4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
SMILESCCSC1OC(COC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C63H62O13S/c1-2-77-63-58(76-61(66)50-36-22-9-23-37-50)56(75-60(65)49-34-20-8-21-35-49)54(74-59(64)48-32-18-7-19-33-48)52(73-63)43-71-62-57(70-41-47-30-16-6-17-31-47)55(69-40-46-28-14-5-15-29-46)53(68-39-45-26-12-4-13-27-45)51(72-62)42-67-38-44-24-10-3-11-25-44/h3-37,51-58,62-63H,2,38-43H2,1H3
InChIKeyZDOJMCMLKNFAKH-UHFFFAOYSA-N
XLogP10.86
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.24
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate with MolForge

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Related Compounds

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ethyl 3-methyl-1-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
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[1-oxo-3-phenyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiin-2-yl]-phenylmethanone
CID 44312702
(2R,3R,4S,5R)-2-Methoxytetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 14094513
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[(1S,2R,4R,5R)-2,3,4,5-tetrabenzoyloxy-6-methoxycyclohexyl] benzoate
CID 42601428
(7,8-Bis-benzyloxy-6-benzyloxymethyl-1,1-dioxo-3-phenyl-6,7,8,8a-tetrahydro-1H,4aH-4,5-dioxa-1lambda*6*-thia-naphthalen-2-yl)-phenyl-methanone
CID 44312406
[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-methylsulfonyloxyoxan-2-yl]methyl benzoate
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Frequently Asked Questions

What is the IUPAC name of [4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate?
The IUPAC name of [4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate (CID 14505031) is [4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate.
What is the SMILES notation for [4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate?
The canonical SMILES for [4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate is CCSC1OC(COC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate?
The InChIKey is ZDOJMCMLKNFAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H62O13S/c1-2-77-63-58(76-61(66)50-36-22-9-23-37-50)56(75-60(65)49-34-20-8-21-35-49)54(74-59(64)48-32-18-7-19-33-48)52(73-63)43-71-62-57(70-41-47-30-16-6-17-31-47)55(69-40-46-28-14-5-15-29-46)53(68-39-45-26-12-4-13-27-45)51(72-62)42-67-38-44-24-10-3-11-25-44/h3-37,51-58,62-63H,2,38-43H2,1H3.
What are the key properties of [4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate?
[4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate has a molecular weight of 1059.24 g/mol, XLogP of 10.86, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate is sourced from PubChem (CID 14505031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).