[4,5-dibenzoyloxy-2-[[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(pyridin-2-ylmethoxy)oxan-2-yl]oxymethyl]-6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)oxan-3-yl] benzoate

C63H60N2O13S2 — CID 134998171

IUPAC[4,5-dibenzoyloxy-2-[[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(pyridin-2-ylmethoxy)oxan-2-yl]oxymethyl]-6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)oxan-3-yl] benzoate
SMILESO=C(OC1C(COC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccn2)OC(SC2=NCCS2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C63H60N2O13S2/c66-58(46-27-13-4-14-28-46)76-53-51(75-62(80-63-65-35-36-79-63)57(78-60(68)48-31-17-6-18-32-48)55(53)77-59(67)47-29-15-5-16-30-47)42-73-61-56(72-40-49-33-19-20-34-64-49)54(71-39-45-25-11-3-12-26-45)52(70-38-44-23-9-2-10-24-44)50(74-61)41-69-37-43-21-7-1-8-22-43/h1-34,50-57,61-62H,35-42H2
InChIKeyIFBDGSZVVPDBLP-UHFFFAOYSA-N
MW1117.31 g/mol
LogP10.33
Rot. Bonds23

About [4,5-dibenzoyloxy-2-[[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(pyridin-2-ylmethoxy)oxan-2-yl]oxymethyl]-6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)oxan-3-yl] benzoate

[4,5-dibenzoyloxy-2-[[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(pyridin-2-ylmethoxy)oxan-2-yl]oxymethyl]-6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)oxan-3-yl] benzoate (PubChem CID 134998171) has the molecular formula C63H60N2O13S2 and a molecular weight of 1117.31 g/mol. Its IUPAC name is [4,5-dibenzoyloxy-2-[[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(pyridin-2-ylmethoxy)oxan-2-yl]oxymethyl]-6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[4,5-dibenzoyloxy-2-[[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(pyridin-2-ylmethoxy)oxan-2-yl]oxymethyl]-6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)oxan-3-yl] benzoate
PubChem CID134998171
Molecular FormulaC63H60N2O13S2
Molecular Weight1117.31 g/mol
Exact Mass1116.35
IUPAC Name[4,5-dibenzoyloxy-2-[[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(pyridin-2-ylmethoxy)oxan-2-yl]oxymethyl]-6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)oxan-3-yl] benzoate
SMILESO=C(OC1C(COC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccn2)OC(SC2=NCCS2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C63H60N2O13S2/c66-58(46-27-13-4-14-28-46)76-53-51(75-62(80-63-65-35-36-79-63)57(78-60(68)48-31-17-6-18-32-48)55(53)77-59(67)47-29-15-5-16-30-47)42-73-61-56(72-40-49-33-19-20-34-64-49)54(71-39-45-25-11-3-12-26-45)52(70-38-44-23-9-2-10-24-44)50(74-61)41-69-37-43-21-7-1-8-22-43/h1-34,50-57,61-62H,35-42H2
InChIKeyIFBDGSZVVPDBLP-UHFFFAOYSA-N
XLogP10.33
TPSA168.76 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.31
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,5-dibenzoyloxy-2-[[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(pyridin-2-ylmethoxy)oxan-2-yl]oxymethyl]-6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)oxan-3-yl] benzoate?
The IUPAC name of [4,5-dibenzoyloxy-2-[[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(pyridin-2-ylmethoxy)oxan-2-yl]oxymethyl]-6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)oxan-3-yl] benzoate (CID 134998171) is [4,5-dibenzoyloxy-2-[[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(pyridin-2-ylmethoxy)oxan-2-yl]oxymethyl]-6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)oxan-3-yl] benzoate.
What is the SMILES notation for [4,5-dibenzoyloxy-2-[[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(pyridin-2-ylmethoxy)oxan-2-yl]oxymethyl]-6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)oxan-3-yl] benzoate?
The canonical SMILES for [4,5-dibenzoyloxy-2-[[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(pyridin-2-ylmethoxy)oxan-2-yl]oxymethyl]-6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)oxan-3-yl] benzoate is O=C(OC1C(COC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccn2)OC(SC2=NCCS2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [4,5-dibenzoyloxy-2-[[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(pyridin-2-ylmethoxy)oxan-2-yl]oxymethyl]-6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)oxan-3-yl] benzoate?
The InChIKey is IFBDGSZVVPDBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H60N2O13S2/c66-58(46-27-13-4-14-28-46)76-53-51(75-62(80-63-65-35-36-79-63)57(78-60(68)48-31-17-6-18-32-48)55(53)77-59(67)47-29-15-5-16-30-47)42-73-61-56(72-40-49-33-19-20-34-64-49)54(71-39-45-25-11-3-12-26-45)52(70-38-44-23-9-2-10-24-44)50(74-61)41-69-37-43-21-7-1-8-22-43/h1-34,50-57,61-62H,35-42H2.
What are the key properties of [4,5-dibenzoyloxy-2-[[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(pyridin-2-ylmethoxy)oxan-2-yl]oxymethyl]-6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)oxan-3-yl] benzoate?
[4,5-dibenzoyloxy-2-[[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(pyridin-2-ylmethoxy)oxan-2-yl]oxymethyl]-6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)oxan-3-yl] benzoate has a molecular weight of 1117.31 g/mol, XLogP of 10.33, 23 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dibenzoyloxy-2-[[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(pyridin-2-ylmethoxy)oxan-2-yl]oxymethyl]-6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)oxan-3-yl] benzoate is sourced from PubChem (CID 134998171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).