[(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

C115H102O28S — CID 132560025

IUPAC[(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
SMILESCc1ccc(S[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@@H]6COC(c7ccccc7)O[C@H]6[C@H](OC(=O)c6ccccc6)[C@H]5OC(=O)c5ccccc5)[C@@H](OCc5ccccc5)[C@H](OC(=O)c5ccccc5)[C@H]4OC(=O)c4ccccc4)[C@@H](OCc4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@@H](OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C115H102O28S/c1-73-62-64-86(65-63-73)144-115-102(142-110(123)84-58-34-12-35-59-84)97(137-105(118)79-48-24-7-25-49-79)93(126-68-76-42-18-4-19-43-76)89(134-115)71-130-113-100(140-108(121)82-54-30-10-31-55-82)96(136-104(117)78-46-22-6-23-47-78)91(124-66-74-38-14-2-15-39-74)87(132-113)69-128-112-99(139-107(120)81-52-28-9-29-53-81)95(135-103(116)77-44-20-5-21-45-77)92(125-67-75-40-16-3-17-41-75)88(131-112)70-129-114-101(141-109(122)83-56-32-11-33-57-83)98(138-106(119)80-50-26-8-27-51-80)94-90(133-114)72-127-111(143-94)85-60-36-13-37-61-85/h2-65,87-102,111-115H,66-72H2,1H3/t87-,88-,89-,90-,91-,92-,93-,94-,95+,96+,97+,98+,99-,100-,101-,102-,111?,112-,113-,114-,115+/m1/s1
InChIKeySFILMLDSZFJDKD-YMUHHACASA-N
MW1964.12 g/mol
LogP17.71
Rot. Bonds37

About [(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

[(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 (PubChem CID 132560025) has the molecular formula C115H102O28S and a molecular weight of 1964.12 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID132560025
Molecular FormulaC115H102O28S
Molecular Weight1964.12 g/mol
Exact Mass1962.63
IUPAC Name[(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
SMILESCc1ccc(S[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@@H]6COC(c7ccccc7)O[C@H]6[C@H](OC(=O)c6ccccc6)[C@H]5OC(=O)c5ccccc5)[C@@H](OCc5ccccc5)[C@H](OC(=O)c5ccccc5)[C@H]4OC(=O)c4ccccc4)[C@@H](OCc4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@@H](OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C115H102O28S/c1-73-62-64-86(65-63-73)144-115-102(142-110(123)84-58-34-12-35-59-84)97(137-105(118)79-48-24-7-25-49-79)93(126-68-76-42-18-4-19-43-76)89(134-115)71-130-113-100(140-108(121)82-54-30-10-31-55-82)96(136-104(117)78-46-22-6-23-47-78)91(124-66-74-38-14-2-15-39-74)87(132-113)69-128-112-99(139-107(120)81-52-28-9-29-53-81)95(135-103(116)77-44-20-5-21-45-77)92(125-67-75-40-16-3-17-41-75)88(131-112)70-129-114-101(141-109(122)83-56-32-11-33-57-83)98(138-106(119)80-50-26-8-27-51-80)94-90(133-114)72-127-111(143-94)85-60-36-13-37-61-85/h2-65,87-102,111-115H,66-72H2,1H3/t87-,88-,89-,90-,91-,92-,93-,94-,95+,96+,97+,98+,99-,100-,101-,102-,111?,112-,113-,114-,115+/m1/s1
InChIKeySFILMLDSZFJDKD-YMUHHACASA-N
XLogP17.71
TPSA321.16 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds37
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001964.12
LogP ≤ 517.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(4aR,6S,7R,8S,8aR)-6-[[(4aR,6S,7R,8S,8aR)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 132560023
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
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
(4aR,6R,7S,8S,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102574503
[(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
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-acetyloxy-6-[[(2R,3R,4S,5S,6R)-5-acetyloxy-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 102225729
[(2R,3R,4S,5R,6S)-2-[[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 102507443
[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 71713099
[(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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(S[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@@H]6COC(c7ccccc7)O[C@H]6[C@H](OC(=O)c6ccccc6)[C@H]5OC(=O)c5ccccc5)[C@@H](OCc5ccccc5)[C@H](OC(=O)c5ccccc5)[C@H]4OC(=O)c4ccccc4)[C@@H](OCc4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@@H](OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(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?
The InChIKey is SFILMLDSZFJDKD-YMUHHACASA-N. The full InChI is InChI=1S/C115H102O28S/c1-73-62-64-86(65-63-73)144-115-102(142-110(123)84-58-34-12-35-59-84)97(137-105(118)79-48-24-7-25-49-79)93(126-68-76-42-18-4-19-43-76)89(134-115)71-130-113-100(140-108(121)82-54-30-10-31-55-82)96(136-104(117)78-46-22-6-23-47-78)91(124-66-74-38-14-2-15-39-74)87(132-113)69-128-112-99(139-107(120)81-52-28-9-29-53-81)95(135-103(116)77-44-20-5-21-45-77)92(125-67-75-40-16-3-17-41-75)88(131-112)70-129-114-101(141-109(122)83-56-32-11-33-57-83)98(138-106(119)80-50-26-8-27-51-80)94-90(133-114)72-127-111(143-94)85-60-36-13-37-61-85/h2-65,87-102,111-115H,66-72H2,1H3/t87-,88-,89-,90-,91-,92-,93-,94-,95+,96+,97+,98+,99-,100-,101-,102-,111?,112-,113-,114-,115+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1964.12 g/mol, XLogP of 17.71, 37 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 132560025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).