[(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

C48H49BrO9S — CID 131741077

IUPAC[(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
SMILESCC(=O)O[C@@H]1C(Sc2cc(C(C)(C)C)ccc2C)O[C@H]([C@H](COC(=O)c2ccccc2)OCc2ccccc2)[C@@H](OCc2ccc(Br)cc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C48H49BrO9S/c1-31-21-24-37(48(3,4)5)27-40(31)59-47-44(56-32(2)50)43(57-46(52)36-19-13-8-14-20-36)42(54-29-34-22-25-38(49)26-23-34)41(58-47)39(53-28-33-15-9-6-10-16-33)30-55-45(51)35-17-11-7-12-18-35/h6-27,39,41-44,47H,28-30H2,1-5H3/t39-,41+,42+,43-,44-,47?/m0/s1
InChIKeyIABWOAKZAHVBMM-YESBZWEESA-N
MW881.88 g/mol
LogP10.06
Rot. Bonds15

About [(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

[(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 (PubChem CID 131741077) has the molecular formula C48H49BrO9S and a molecular weight of 881.88 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID131741077
Molecular FormulaC48H49BrO9S
Molecular Weight881.88 g/mol
Exact Mass880.23
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1C(Sc2cc(C(C)(C)C)ccc2C)O[C@H]([C@H](COC(=O)c2ccccc2)OCc2ccccc2)[C@@H](OCc2ccc(Br)cc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C48H49BrO9S/c1-31-21-24-37(48(3,4)5)27-40(31)59-47-44(56-32(2)50)43(57-46(52)36-19-13-8-14-20-36)42(54-29-34-22-25-38(49)26-23-34)41(58-47)39(53-28-33-15-9-6-10-16-33)30-55-45(51)35-17-11-7-12-18-35/h6-27,39,41-44,47H,28-30H2,1-5H3/t39-,41+,42+,43-,44-,47?/m0/s1
InChIKeyIABWOAKZAHVBMM-YESBZWEESA-N
XLogP10.06
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.88
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926196
[(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 138981486
(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,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
(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
[(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 101152536
[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 140546070
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] 4-oxopentanoate
CID 10865423
[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-2-[(2S,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl]oxy-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] benzoate
CID 52918413

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1C(Sc2cc(C(C)(C)C)ccc2C)O[C@H]([C@H](COC(=O)c2ccccc2)OCc2ccccc2)[C@@H](OCc2ccc(Br)cc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is IABWOAKZAHVBMM-YESBZWEESA-N. The full InChI is InChI=1S/C48H49BrO9S/c1-31-21-24-37(48(3,4)5)27-40(31)59-47-44(56-32(2)50)43(57-46(52)36-19-13-8-14-20-36)42(54-29-34-22-25-38(49)26-23-34)41(58-47)39(53-28-33-15-9-6-10-16-33)30-55-45(51)35-17-11-7-12-18-35/h6-27,39,41-44,47H,28-30H2,1-5H3/t39-,41+,42+,43-,44-,47?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 881.88 g/mol, XLogP of 10.06, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 131741077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).