[4-benzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[4,5-diacetyloxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate

C102H100Cl3NO29 — CID 22226451

IUPAC[4-benzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[4,5-diacetyloxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
SMILESCOC1OC(COCc2ccccc2)C(OC2OC(COC3OC(COC(=O)c4ccccc4)C(OC4OC(COCc5ccccc5)C(OCc5ccccc5)C(OCc5ccccc5)C4OCc4ccccc4)C(OC(=O)c4ccccc4)C3NC(=O)OCC(Cl)(Cl)Cl)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C102H100Cl3NO29/c1-64(107)124-87-84(77(60-117-55-67-36-16-5-17-37-67)127-98(115-3)90(87)125-65(2)108)135-100-91(133-96(113)75-52-32-13-33-53-75)88(132-95(112)74-50-30-12-31-51-74)83(130-93(110)72-46-26-10-27-47-72)79(129-100)62-122-97-80(106-101(114)123-63-102(103,104)105)85(131-94(111)73-48-28-11-29-49-73)82(78(126-97)61-121-92(109)71-44-24-9-25-45-71)134-99-89(120-58-70-42-22-8-23-43-70)86(119-57-69-40-20-7-21-41-69)81(118-56-68-38-18-6-19-39-68)76(128-99)59-116-54-66-34-14-4-15-35-66/h4-53,76-91,97-100H,54-63H2,1-3H3,(H,106,114)
InChIKeyACHMDKJLNSLLCR-UHFFFAOYSA-N
MW1910.26 g/mol
LogP14.60
Rot. Bonds40

About [4-benzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[4,5-diacetyloxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate

[4-benzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[4,5-diacetyloxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 22226451) has the molecular formula C102H100Cl3NO29 and a molecular weight of 1910.26 g/mol. Its IUPAC name is [4-benzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[4,5-diacetyloxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[4-benzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[4,5-diacetyloxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
PubChem CID22226451
Molecular FormulaC102H100Cl3NO29
Molecular Weight1910.26 g/mol
Exact Mass1907.54
IUPAC Name[4-benzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[4,5-diacetyloxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
SMILESCOC1OC(COCc2ccccc2)C(OC2OC(COC3OC(COC(=O)c4ccccc4)C(OC4OC(COCc5ccccc5)C(OCc5ccccc5)C(OCc5ccccc5)C4OCc4ccccc4)C(OC(=O)c4ccccc4)C3NC(=O)OCC(Cl)(Cl)Cl)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C102H100Cl3NO29/c1-64(107)124-87-84(77(60-117-55-67-36-16-5-17-37-67)127-98(115-3)90(87)125-65(2)108)135-100-91(133-96(113)75-52-32-13-33-53-75)88(132-95(112)74-50-30-12-31-51-74)83(130-93(110)72-46-26-10-27-47-72)79(129-100)62-122-97-80(106-101(114)123-63-102(103,104)105)85(131-94(111)73-48-28-11-29-49-73)82(78(126-97)61-121-92(109)71-44-24-9-25-45-71)134-99-89(120-58-70-42-22-8-23-43-70)86(119-57-69-40-20-7-21-41-69)81(118-56-68-38-18-6-19-39-68)76(128-99)59-116-54-66-34-14-4-15-35-66/h4-53,76-91,97-100H,54-63H2,1-3H3,(H,106,114)
InChIKeyACHMDKJLNSLLCR-UHFFFAOYSA-N
XLogP14.60
TPSA342.42 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds40
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001910.26
LogP ≤ 514.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze [4-benzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[4,5-diacetyloxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-benzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[4,5-diacetyloxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?
The IUPAC name of [4-benzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[4,5-diacetyloxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (CID 22226451) is [4-benzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[4,5-diacetyloxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [4-benzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[4,5-diacetyloxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [4-benzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[4,5-diacetyloxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is COC1OC(COCc2ccccc2)C(OC2OC(COC3OC(COC(=O)c4ccccc4)C(OC4OC(COCc5ccccc5)C(OCc5ccccc5)C(OCc5ccccc5)C4OCc4ccccc4)C(OC(=O)c4ccccc4)C3NC(=O)OCC(Cl)(Cl)Cl)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4-benzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[4,5-diacetyloxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?
The InChIKey is ACHMDKJLNSLLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H100Cl3NO29/c1-64(107)124-87-84(77(60-117-55-67-36-16-5-17-37-67)127-98(115-3)90(87)125-65(2)108)135-100-91(133-96(113)75-52-32-13-33-53-75)88(132-95(112)74-50-30-12-31-51-74)83(130-93(110)72-46-26-10-27-47-72)79(129-100)62-122-97-80(106-101(114)123-63-102(103,104)105)85(131-94(111)73-48-28-11-29-49-73)82(78(126-97)61-121-92(109)71-44-24-9-25-45-71)134-99-89(120-58-70-42-22-8-23-43-70)86(119-57-69-40-20-7-21-41-69)81(118-56-68-38-18-6-19-39-68)76(128-99)59-116-54-66-34-14-4-15-35-66/h4-53,76-91,97-100H,54-63H2,1-3H3,(H,106,114).
What are the key properties of [4-benzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[4,5-diacetyloxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?
[4-benzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[4,5-diacetyloxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1910.26 g/mol, XLogP of 14.60, 40 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[4,5-diacetyloxy-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 22226451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).