[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-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 102028465

About [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-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

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-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 102028465) has the molecular formula C63H60N2O13S2 and a molecular weight of 1117.31 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-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: [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-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: 102028465
• Molecular Formula: C63H60N2O13S2
• Molecular Weight: 1117.31 g/mol
• Exact Mass: 1116.35
• IUPAC Name: [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-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
• SMILES: O=C(O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](SC2=NCCS2)O[C@H](CO[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccn2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: 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/t50-,51-,52-,53-,54+,55+,56-,57-,61+,62+/m1/s1
• InChIKey: IFBDGSZVVPDBLP-QHQNJREQSA-N
• XLogP: 10.33
• TPSA: 168.76 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.31
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-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 [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-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 102028465) is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-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 [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-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 [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-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(O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](SC2=NCCS2)O[C@H](CO[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccn2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-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-QHQNJREQSA-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/t50-,51-,52-,53-,54+,55+,56-,57-,61+,62+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-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?

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-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 [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-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 102028465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).