benzyl 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]benzoate

C96H84O24 — CID 101128791

IUPACbenzyl 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]benzoate
SMILESO=C(O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](OC[C@H]2O[C@@H](OCc3ccccc3C(=O)OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)O[C@H](CO[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C96H84O24/c97-86(65-39-17-4-18-40-65)114-78-75(60-109-94-83(105-56-63-35-13-2-14-36-63)80(104-55-62-33-11-1-12-34-62)77-74(111-94)59-108-93(120-77)71-51-29-10-30-52-71)113-96(85(119-91(102)70-49-27-9-28-50-70)82(78)117-89(100)68-45-23-7-24-46-68)110-61-76-79(115-87(98)66-41-19-5-20-42-66)81(116-88(99)67-43-21-6-22-44-67)84(118-90(101)69-47-25-8-26-48-69)95(112-76)107-58-72-53-31-32-54-73(72)92(103)106-57-64-37-15-3-16-38-64/h1-54,74-85,93-96H,55-61H2/t74-,75-,76-,77-,78-,79-,80+,81+,82+,83+,84-,85-,93?,94-,95-,96-/m1/s1
InChIKeyCBDDVQAZXQQUFU-PNBGMQLMSA-N
MW1621.70 g/mol
LogP14.41
Rot. Bonds31

About benzyl 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]benzoate

benzyl 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]benzoate (PubChem CID 101128791) has the molecular formula C96H84O24 and a molecular weight of 1621.70 g/mol. Its IUPAC name is benzyl 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namebenzyl 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]benzoate
PubChem CID101128791
Molecular FormulaC96H84O24
Molecular Weight1621.70 g/mol
Exact Mass1620.54
IUPAC Namebenzyl 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]benzoate
SMILESO=C(O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](OC[C@H]2O[C@@H](OCc3ccccc3C(=O)OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)O[C@H](CO[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C96H84O24/c97-86(65-39-17-4-18-40-65)114-78-75(60-109-94-83(105-56-63-35-13-2-14-36-63)80(104-55-62-33-11-1-12-34-62)77-74(111-94)59-108-93(120-77)71-51-29-10-30-52-71)113-96(85(119-91(102)70-49-27-9-28-50-70)82(78)117-89(100)68-45-23-7-24-46-68)110-61-76-79(115-87(98)66-41-19-5-20-42-66)81(116-88(99)67-43-21-6-22-44-67)84(118-90(101)69-47-25-8-26-48-69)95(112-76)107-58-72-53-31-32-54-73(72)92(103)106-57-64-37-15-3-16-38-64/h1-54,74-85,93-96H,55-61H2/t74-,75-,76-,77-,78-,79-,80+,81+,82+,83+,84-,85-,93?,94-,95-,96-/m1/s1
InChIKeyCBDDVQAZXQQUFU-PNBGMQLMSA-N
XLogP14.41
TPSA276.40 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds31
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001621.70
LogP ≤ 514.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze benzyl 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]benzoate with MolForge

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Related Compounds

benzyl 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]benzoate
CID 134938318
benzyl 2-[[(4aR,6R,7R,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]benzoate
CID 101409465
[(4aR,6R,7R,8S,8aR)-7-benzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 132560025
[(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 10866044
[(2S,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 71761998
[(2R,3R,4S,5R,6S)-2-[[(4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 102371933
[(6R,8S,8aR)-6-[[(6R,8R,8aS)-7-methyl-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-[(2S,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 89402264
[(2R,3S,4S,5R,6S)-4-[[(4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-dibenzoyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
CID 102167673
[(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10623920
[(4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 14630272
[(4aR,7R,8S,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 23394493
(2R,4aS,6R,7R,8S,8aR)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71776412

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]benzoate?
The IUPAC name of benzyl 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]benzoate (CID 101128791) is benzyl 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]benzoate.
What is the SMILES notation for benzyl 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]benzoate?
The canonical SMILES for benzyl 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]benzoate is O=C(O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](OC[C@H]2O[C@@H](OCc3ccccc3C(=O)OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)O[C@H](CO[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]benzoate?
The InChIKey is CBDDVQAZXQQUFU-PNBGMQLMSA-N. The full InChI is InChI=1S/C96H84O24/c97-86(65-39-17-4-18-40-65)114-78-75(60-109-94-83(105-56-63-35-13-2-14-36-63)80(104-55-62-33-11-1-12-34-62)77-74(111-94)59-108-93(120-77)71-51-29-10-30-52-71)113-96(85(119-91(102)70-49-27-9-28-50-70)82(78)117-89(100)68-45-23-7-24-46-68)110-61-76-79(115-87(98)66-41-19-5-20-42-66)81(116-88(99)67-43-21-6-22-44-67)84(118-90(101)69-47-25-8-26-48-69)95(112-76)107-58-72-53-31-32-54-73(72)92(103)106-57-64-37-15-3-16-38-64/h1-54,74-85,93-96H,55-61H2/t74-,75-,76-,77-,78-,79-,80+,81+,82+,83+,84-,85-,93?,94-,95-,96-/m1/s1.
What are the key properties of benzyl 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]benzoate?
benzyl 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]benzoate has a molecular weight of 1621.70 g/mol, XLogP of 14.41, 31 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]benzoate is sourced from PubChem (CID 101128791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).