[(2S)-2-[(2R,3S,4R,5S)-4-benzoyloxy-3-[(4-bromophenyl)methoxy]-6-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxyoxan-2-yl]-2-phenylmethoxyethyl] benzoate

C46H47BrO8S — CID 131741076

IUPAC[(2S)-2-[(2R,3S,4R,5S)-4-benzoyloxy-3-[(4-bromophenyl)methoxy]-6-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxyoxan-2-yl]-2-phenylmethoxyethyl] benzoate
SMILESCc1ccc(C(C)(C)C)cc1SC1O[C@H]([C@H](COC(=O)c2ccccc2)OCc2ccccc2)[C@@H](OCc2ccc(Br)cc2)[C@H](OC(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C46H47BrO8S/c1-30-20-23-35(46(2,3)4)26-38(30)56-45-39(48)41(54-44(50)34-18-12-7-13-19-34)42(52-28-32-21-24-36(47)25-22-32)40(55-45)37(51-27-31-14-8-5-9-15-31)29-53-43(49)33-16-10-6-11-17-33/h5-26,37,39-42,45,48H,27-29H2,1-4H3/t37-,39-,40+,41+,42+,45?/m0/s1
InChIKeyQMHBAGCCRKHMHB-JTRKKHINSA-N
MW839.85 g/mol
LogP9.49
Rot. Bonds14

About [(2S)-2-[(2R,3S,4R,5S)-4-benzoyloxy-3-[(4-bromophenyl)methoxy]-6-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxyoxan-2-yl]-2-phenylmethoxyethyl] benzoate

[(2S)-2-[(2R,3S,4R,5S)-4-benzoyloxy-3-[(4-bromophenyl)methoxy]-6-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxyoxan-2-yl]-2-phenylmethoxyethyl] benzoate (PubChem CID 131741076) has the molecular formula C46H47BrO8S and a molecular weight of 839.85 g/mol. Its IUPAC name is [(2S)-2-[(2R,3S,4R,5S)-4-benzoyloxy-3-[(4-bromophenyl)methoxy]-6-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxyoxan-2-yl]-2-phenylmethoxyethyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-[(2R,3S,4R,5S)-4-benzoyloxy-3-[(4-bromophenyl)methoxy]-6-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxyoxan-2-yl]-2-phenylmethoxyethyl] benzoate
PubChem CID131741076
Molecular FormulaC46H47BrO8S
Molecular Weight839.85 g/mol
Exact Mass838.22
IUPAC Name[(2S)-2-[(2R,3S,4R,5S)-4-benzoyloxy-3-[(4-bromophenyl)methoxy]-6-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxyoxan-2-yl]-2-phenylmethoxyethyl] benzoate
SMILESCc1ccc(C(C)(C)C)cc1SC1O[C@H]([C@H](COC(=O)c2ccccc2)OCc2ccccc2)[C@@H](OCc2ccc(Br)cc2)[C@H](OC(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C46H47BrO8S/c1-30-20-23-35(46(2,3)4)26-38(30)56-45-39(48)41(54-44(50)34-18-12-7-13-19-34)42(52-28-32-21-24-36(47)25-22-32)40(55-45)37(51-27-31-14-8-5-9-15-31)29-53-43(49)33-16-10-6-11-17-33/h5-26,37,39-42,45,48H,27-29H2,1-4H3/t37-,39-,40+,41+,42+,45?/m0/s1
InChIKeyQMHBAGCCRKHMHB-JTRKKHINSA-N
XLogP9.49
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.85
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2S)-2-[(2R,3S,4R,5S)-4-benzoyloxy-3-[(4-bromophenyl)methoxy]-6-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxyoxan-2-yl]-2-phenylmethoxyethyl] benzoate with MolForge

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Related Compounds

[(2S)-2-[(2R,3S,4S,5S)-5-acetyloxy-4-benzoyloxy-3-[(4-bromophenyl)methoxy]-6-(5-tert-butyl-2-methylphenyl)sulfanyloxan-2-yl]-2-phenylmethoxyethyl] benzoate
CID 131741077
[(4aR,6S,7R,8S,8aR)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 118981769
[(2S,3R,4S,5R,6R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate
CID 71245068
(6S,8S,8aS)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 90276839
(6S,8S,8aS)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol;[(3S,4S,6S)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 158793852
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 135011829
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 102191021
[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 171124224
methyl (3S,4S,6S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
CID 90872634
[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate
CID 11249893

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R,3S,4R,5S)-4-benzoyloxy-3-[(4-bromophenyl)methoxy]-6-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxyoxan-2-yl]-2-phenylmethoxyethyl] benzoate?
The IUPAC name of [(2S)-2-[(2R,3S,4R,5S)-4-benzoyloxy-3-[(4-bromophenyl)methoxy]-6-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxyoxan-2-yl]-2-phenylmethoxyethyl] benzoate (CID 131741076) is [(2S)-2-[(2R,3S,4R,5S)-4-benzoyloxy-3-[(4-bromophenyl)methoxy]-6-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxyoxan-2-yl]-2-phenylmethoxyethyl] benzoate.
What is the SMILES notation for [(2S)-2-[(2R,3S,4R,5S)-4-benzoyloxy-3-[(4-bromophenyl)methoxy]-6-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxyoxan-2-yl]-2-phenylmethoxyethyl] benzoate?
The canonical SMILES for [(2S)-2-[(2R,3S,4R,5S)-4-benzoyloxy-3-[(4-bromophenyl)methoxy]-6-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxyoxan-2-yl]-2-phenylmethoxyethyl] benzoate is Cc1ccc(C(C)(C)C)cc1SC1O[C@H]([C@H](COC(=O)c2ccccc2)OCc2ccccc2)[C@@H](OCc2ccc(Br)cc2)[C@H](OC(=O)c2ccccc2)[C@@H]1O.
What is the InChIKey of [(2S)-2-[(2R,3S,4R,5S)-4-benzoyloxy-3-[(4-bromophenyl)methoxy]-6-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxyoxan-2-yl]-2-phenylmethoxyethyl] benzoate?
The InChIKey is QMHBAGCCRKHMHB-JTRKKHINSA-N. The full InChI is InChI=1S/C46H47BrO8S/c1-30-20-23-35(46(2,3)4)26-38(30)56-45-39(48)41(54-44(50)34-18-12-7-13-19-34)42(52-28-32-21-24-36(47)25-22-32)40(55-45)37(51-27-31-14-8-5-9-15-31)29-53-43(49)33-16-10-6-11-17-33/h5-26,37,39-42,45,48H,27-29H2,1-4H3/t37-,39-,40+,41+,42+,45?/m0/s1.
What are the key properties of [(2S)-2-[(2R,3S,4R,5S)-4-benzoyloxy-3-[(4-bromophenyl)methoxy]-6-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxyoxan-2-yl]-2-phenylmethoxyethyl] benzoate?
[(2S)-2-[(2R,3S,4R,5S)-4-benzoyloxy-3-[(4-bromophenyl)methoxy]-6-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxyoxan-2-yl]-2-phenylmethoxyethyl] benzoate has a molecular weight of 839.85 g/mol, XLogP of 9.49, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R,3S,4R,5S)-4-benzoyloxy-3-[(4-bromophenyl)methoxy]-6-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxyoxan-2-yl]-2-phenylmethoxyethyl] benzoate is sourced from PubChem (CID 131741076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).