[(2R)-2-benzylsulfanyl-2-[(2R,3R,4R,5R)-5-(2,2-dimethylpropanoyl)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]ethyl] 2,2-dimethylpropanoate

C33H50O9S — CID 69123821

IUPAC[(2R)-2-benzylsulfanyl-2-[(2R,3R,4R,5R)-5-(2,2-dimethylpropanoyl)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]ethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H](SCc1ccccc1)[C@@H]1O[C@@](O)(C(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C33H50O9S/c1-29(2,3)25(34)33(38)24(41-28(37)32(10,11)12)23(40-27(36)31(7,8)9)22(42-33)21(18-39-26(35)30(4,5)6)43-19-20-16-14-13-15-17-20/h13-17,21-24,38H,18-19H2,1-12H3/t21-,22+,23+,24-,33-/m1/s1
InChIKeyNBHDKZGEFDWWDB-SWZWBLOOSA-N
MW622.82 g/mol
LogP5.50
Rot. Bonds9

About [(2R)-2-benzylsulfanyl-2-[(2R,3R,4R,5R)-5-(2,2-dimethylpropanoyl)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]ethyl] 2,2-dimethylpropanoate

[(2R)-2-benzylsulfanyl-2-[(2R,3R,4R,5R)-5-(2,2-dimethylpropanoyl)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]ethyl] 2,2-dimethylpropanoate (PubChem CID 69123821) has the molecular formula C33H50O9S and a molecular weight of 622.82 g/mol. Its IUPAC name is [(2R)-2-benzylsulfanyl-2-[(2R,3R,4R,5R)-5-(2,2-dimethylpropanoyl)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]ethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-2-benzylsulfanyl-2-[(2R,3R,4R,5R)-5-(2,2-dimethylpropanoyl)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]ethyl] 2,2-dimethylpropanoate
PubChem CID69123821
Molecular FormulaC33H50O9S
Molecular Weight622.82 g/mol
Exact Mass622.32
IUPAC Name[(2R)-2-benzylsulfanyl-2-[(2R,3R,4R,5R)-5-(2,2-dimethylpropanoyl)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]ethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H](SCc1ccccc1)[C@@H]1O[C@@](O)(C(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C33H50O9S/c1-29(2,3)25(34)33(38)24(41-28(37)32(10,11)12)23(40-27(36)31(7,8)9)22(42-33)21(18-39-26(35)30(4,5)6)43-19-20-16-14-13-15-17-20/h13-17,21-24,38H,18-19H2,1-12H3/t21-,22+,23+,24-,33-/m1/s1
InChIKeyNBHDKZGEFDWWDB-SWZWBLOOSA-N
XLogP5.50
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.82
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzylsulfanyl-2-[(2R,3R,4R,5R)-5-(2,2-dimethylpropanoyl)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]ethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-2-benzylsulfanyl-2-[(2R,3R,4R,5R)-5-(2,2-dimethylpropanoyl)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]ethyl] 2,2-dimethylpropanoate (CID 69123821) is [(2R)-2-benzylsulfanyl-2-[(2R,3R,4R,5R)-5-(2,2-dimethylpropanoyl)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]ethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-2-benzylsulfanyl-2-[(2R,3R,4R,5R)-5-(2,2-dimethylpropanoyl)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]ethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-2-benzylsulfanyl-2-[(2R,3R,4R,5R)-5-(2,2-dimethylpropanoyl)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]ethyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@@H](SCc1ccccc1)[C@@H]1O[C@@](O)(C(=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)-2-benzylsulfanyl-2-[(2R,3R,4R,5R)-5-(2,2-dimethylpropanoyl)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]ethyl] 2,2-dimethylpropanoate?
The InChIKey is NBHDKZGEFDWWDB-SWZWBLOOSA-N. The full InChI is InChI=1S/C33H50O9S/c1-29(2,3)25(34)33(38)24(41-28(37)32(10,11)12)23(40-27(36)31(7,8)9)22(42-33)21(18-39-26(35)30(4,5)6)43-19-20-16-14-13-15-17-20/h13-17,21-24,38H,18-19H2,1-12H3/t21-,22+,23+,24-,33-/m1/s1.
What are the key properties of [(2R)-2-benzylsulfanyl-2-[(2R,3R,4R,5R)-5-(2,2-dimethylpropanoyl)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]ethyl] 2,2-dimethylpropanoate?
[(2R)-2-benzylsulfanyl-2-[(2R,3R,4R,5R)-5-(2,2-dimethylpropanoyl)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]ethyl] 2,2-dimethylpropanoate has a molecular weight of 622.82 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzylsulfanyl-2-[(2R,3R,4R,5R)-5-(2,2-dimethylpropanoyl)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxyoxolan-2-yl]ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 69123821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).