[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-(3,5-dihydroxy-4-phenylmethoxybenzoyl)oxy-6-phenylsulfanyloxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate

C44H40O15S — CID 102360041

IUPAC[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-(3,5-dihydroxy-4-phenylmethoxybenzoyl)oxy-6-phenylsulfanyloxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(=O)c2cc(O)c(OCc3ccccc3)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(OCc2ccccc2)c(O)c1
InChIInChI=1S/C44H40O15S/c1-25(45)53-24-36-39(58-42(51)29-18-32(47)37(33(48)19-29)54-22-27-12-6-3-7-13-27)40(41(56-26(2)46)44(57-36)60-31-16-10-5-11-17-31)59-43(52)30-20-34(49)38(35(50)21-30)55-23-28-14-8-4-9-15-28/h3-21,36,39-41,44,47-50H,22-24H2,1-2H3/t36-,39-,40+,41-,44+/m1/s1
InChIKeyUROJZLLLKXBXEC-JSJXENPVSA-N
MW840.86 g/mol
LogP6.43
Rot. Bonds15

About [(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-(3,5-dihydroxy-4-phenylmethoxybenzoyl)oxy-6-phenylsulfanyloxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate

[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-(3,5-dihydroxy-4-phenylmethoxybenzoyl)oxy-6-phenylsulfanyloxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate (PubChem CID 102360041) has the molecular formula C44H40O15S and a molecular weight of 840.86 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-(3,5-dihydroxy-4-phenylmethoxybenzoyl)oxy-6-phenylsulfanyloxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-(3,5-dihydroxy-4-phenylmethoxybenzoyl)oxy-6-phenylsulfanyloxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate
PubChem CID102360041
Molecular FormulaC44H40O15S
Molecular Weight840.86 g/mol
Exact Mass840.21
IUPAC Name[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-(3,5-dihydroxy-4-phenylmethoxybenzoyl)oxy-6-phenylsulfanyloxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(=O)c2cc(O)c(OCc3ccccc3)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(OCc2ccccc2)c(O)c1
InChIInChI=1S/C44H40O15S/c1-25(45)53-24-36-39(58-42(51)29-18-32(47)37(33(48)19-29)54-22-27-12-6-3-7-13-27)40(41(56-26(2)46)44(57-36)60-31-16-10-5-11-17-31)59-43(52)30-20-34(49)38(35(50)21-30)55-23-28-14-8-4-9-15-28/h3-21,36,39-41,44,47-50H,22-24H2,1-2H3/t36-,39-,40+,41-,44+/m1/s1
InChIKeyUROJZLLLKXBXEC-JSJXENPVSA-N
XLogP6.43
TPSA213.81 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.86
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11294737
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 23240952
[(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,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxyphenyl)sulfanyloxan-2-yl]methyl acetate
CID 70254649
[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 78160303
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 99694840
[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135018146
[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 102302505
[(2R,3S,4S,5R,6S)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102308420
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-(3,5-dihydroxy-4-phenylmethoxybenzoyl)oxy-6-phenylsulfanyloxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-(3,5-dihydroxy-4-phenylmethoxybenzoyl)oxy-6-phenylsulfanyloxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate (CID 102360041) is [(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-(3,5-dihydroxy-4-phenylmethoxybenzoyl)oxy-6-phenylsulfanyloxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-(3,5-dihydroxy-4-phenylmethoxybenzoyl)oxy-6-phenylsulfanyloxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-(3,5-dihydroxy-4-phenylmethoxybenzoyl)oxy-6-phenylsulfanyloxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate is CC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(=O)c2cc(O)c(OCc3ccccc3)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(OCc2ccccc2)c(O)c1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-(3,5-dihydroxy-4-phenylmethoxybenzoyl)oxy-6-phenylsulfanyloxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate?
The InChIKey is UROJZLLLKXBXEC-JSJXENPVSA-N. The full InChI is InChI=1S/C44H40O15S/c1-25(45)53-24-36-39(58-42(51)29-18-32(47)37(33(48)19-29)54-22-27-12-6-3-7-13-27)40(41(56-26(2)46)44(57-36)60-31-16-10-5-11-17-31)59-43(52)30-20-34(49)38(35(50)21-30)55-23-28-14-8-4-9-15-28/h3-21,36,39-41,44,47-50H,22-24H2,1-2H3/t36-,39-,40+,41-,44+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-(3,5-dihydroxy-4-phenylmethoxybenzoyl)oxy-6-phenylsulfanyloxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate?
[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-(3,5-dihydroxy-4-phenylmethoxybenzoyl)oxy-6-phenylsulfanyloxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate has a molecular weight of 840.86 g/mol, XLogP of 6.43, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-4-(3,5-dihydroxy-4-phenylmethoxybenzoyl)oxy-6-phenylsulfanyloxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 102360041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).