[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C53H82O17S — CID 56993116

IUPAC[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1O[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C53H82O17S/c1-47(2,3)40(54)61-27-30-33(66-42(56)49(7,8)9)34(67-43(57)50(10,11)12)36(69-45(59)52(16,17)18)38(63-30)65-32-31(28-62-41(55)48(4,5)6)64-39(71-29-25-23-22-24-26-29)37(70-46(60)53(19,20)21)35(32)68-44(58)51(13,14)15/h22-26,30-39H,27-28H2,1-21H3/t30-,31-,32-,33-,34+,35+,36-,37-,38+,39+/m1/s1
InChIKeySIPMLMGMGPKDQG-UFCZCIAKSA-N
MW1023.29 g/mol
LogP8.58
Rot. Bonds13

About [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 56993116) has the molecular formula C53H82O17S and a molecular weight of 1023.29 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID56993116
Molecular FormulaC53H82O17S
Molecular Weight1023.29 g/mol
Exact Mass1022.53
IUPAC Name[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1O[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C53H82O17S/c1-47(2,3)40(54)61-27-30-33(66-42(56)49(7,8)9)34(67-43(57)50(10,11)12)36(69-45(59)52(16,17)18)38(63-30)65-32-31(28-62-41(55)48(4,5)6)64-39(71-29-25-23-22-24-26-29)37(70-46(60)53(19,20)21)35(32)68-44(58)51(13,14)15/h22-26,30-39H,27-28H2,1-21H3/t30-,31-,32-,33-,34+,35+,36-,37-,38+,39+/m1/s1
InChIKeySIPMLMGMGPKDQG-UFCZCIAKSA-N
XLogP8.58
TPSA211.79 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.29
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

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Gal(b1-3)Glc(b)-SPh
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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 56993116) is [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1O[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is SIPMLMGMGPKDQG-UFCZCIAKSA-N. The full InChI is InChI=1S/C53H82O17S/c1-47(2,3)40(54)61-27-30-33(66-42(56)49(7,8)9)34(67-43(57)50(10,11)12)36(69-45(59)52(16,17)18)38(63-30)65-32-31(28-62-41(55)48(4,5)6)64-39(71-29-25-23-22-24-26-29)37(70-46(60)53(19,20)21)35(32)68-44(58)51(13,14)15/h22-26,30-39H,27-28H2,1-21H3/t30-,31-,32-,33-,34+,35+,36-,37-,38+,39+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 1023.29 g/mol, XLogP of 8.58, 13 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 56993116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).