(1R)-1-benzylsulfanyl-2-hydroxy-4,4-dimethyl-1-[(2R,3S,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxolan-2-yl]pentan-3-one

C33H50O9S — CID 69123229

IUPAC(1R)-1-benzylsulfanyl-2-hydroxy-4,4-dimethyl-1-[(2R,3S,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxolan-2-yl]pentan-3-one
SMILESCC(C)(C)C(=O)C(O)[C@@H](SCc1ccccc1)[C@@H]1O[C@@](O)(C(=O)C(C)(C)C)[C@@](O)(C(=O)C(C)(C)C)[C@]1(O)C(=O)C(C)(C)C
InChIInChI=1S/C33H50O9S/c1-27(2,3)22(35)20(34)21(43-18-19-16-14-13-15-17-19)23-31(39,24(36)28(4,5)6)32(40,25(37)29(7,8)9)33(41,42-23)26(38)30(10,11)12/h13-17,20-21,23,34,39-41H,18H2,1-12H3/t20?,21-,23+,31-,32-,33+/m1/s1
InChIKeyYYMRUFOOERMYBA-NKFRLTLWSA-N
MW622.82 g/mol
LogP3.66
Rot. Bonds9

About (1R)-1-benzylsulfanyl-2-hydroxy-4,4-dimethyl-1-[(2R,3S,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxolan-2-yl]pentan-3-one

(1R)-1-benzylsulfanyl-2-hydroxy-4,4-dimethyl-1-[(2R,3S,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxolan-2-yl]pentan-3-one (PubChem CID 69123229) has the molecular formula C33H50O9S and a molecular weight of 622.82 g/mol. Its IUPAC name is (1R)-1-benzylsulfanyl-2-hydroxy-4,4-dimethyl-1-[(2R,3S,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxolan-2-yl]pentan-3-one.

Molecular Properties

Compound Name(1R)-1-benzylsulfanyl-2-hydroxy-4,4-dimethyl-1-[(2R,3S,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxolan-2-yl]pentan-3-one
PubChem CID69123229
Molecular FormulaC33H50O9S
Molecular Weight622.82 g/mol
Exact Mass622.32
IUPAC Name(1R)-1-benzylsulfanyl-2-hydroxy-4,4-dimethyl-1-[(2R,3S,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxolan-2-yl]pentan-3-one
SMILESCC(C)(C)C(=O)C(O)[C@@H](SCc1ccccc1)[C@@H]1O[C@@](O)(C(=O)C(C)(C)C)[C@@](O)(C(=O)C(C)(C)C)[C@]1(O)C(=O)C(C)(C)C
InChIInChI=1S/C33H50O9S/c1-27(2,3)22(35)20(34)21(43-18-19-16-14-13-15-17-19)23-31(39,24(36)28(4,5)6)32(40,25(37)29(7,8)9)33(41,42-23)26(38)30(10,11)12/h13-17,20-21,23,34,39-41H,18H2,1-12H3/t20?,21-,23+,31-,32-,33+/m1/s1
InChIKeyYYMRUFOOERMYBA-NKFRLTLWSA-N
XLogP3.66
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.82
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (1R)-1-benzylsulfanyl-2-hydroxy-4,4-dimethyl-1-[(2R,3S,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxolan-2-yl]pentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-benzylsulfanyl-2-hydroxy-4,4-dimethyl-1-[(2R,3S,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxolan-2-yl]pentan-3-one?
The IUPAC name of (1R)-1-benzylsulfanyl-2-hydroxy-4,4-dimethyl-1-[(2R,3S,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxolan-2-yl]pentan-3-one (CID 69123229) is (1R)-1-benzylsulfanyl-2-hydroxy-4,4-dimethyl-1-[(2R,3S,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxolan-2-yl]pentan-3-one.
What is the SMILES notation for (1R)-1-benzylsulfanyl-2-hydroxy-4,4-dimethyl-1-[(2R,3S,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxolan-2-yl]pentan-3-one?
The canonical SMILES for (1R)-1-benzylsulfanyl-2-hydroxy-4,4-dimethyl-1-[(2R,3S,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxolan-2-yl]pentan-3-one is CC(C)(C)C(=O)C(O)[C@@H](SCc1ccccc1)[C@@H]1O[C@@](O)(C(=O)C(C)(C)C)[C@@](O)(C(=O)C(C)(C)C)[C@]1(O)C(=O)C(C)(C)C.
What is the InChIKey of (1R)-1-benzylsulfanyl-2-hydroxy-4,4-dimethyl-1-[(2R,3S,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxolan-2-yl]pentan-3-one?
The InChIKey is YYMRUFOOERMYBA-NKFRLTLWSA-N. The full InChI is InChI=1S/C33H50O9S/c1-27(2,3)22(35)20(34)21(43-18-19-16-14-13-15-17-19)23-31(39,24(36)28(4,5)6)32(40,25(37)29(7,8)9)33(41,42-23)26(38)30(10,11)12/h13-17,20-21,23,34,39-41H,18H2,1-12H3/t20?,21-,23+,31-,32-,33+/m1/s1.
What are the key properties of (1R)-1-benzylsulfanyl-2-hydroxy-4,4-dimethyl-1-[(2R,3S,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxolan-2-yl]pentan-3-one?
(1R)-1-benzylsulfanyl-2-hydroxy-4,4-dimethyl-1-[(2R,3S,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxolan-2-yl]pentan-3-one has a molecular weight of 622.82 g/mol, XLogP of 3.66, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-benzylsulfanyl-2-hydroxy-4,4-dimethyl-1-[(2R,3S,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyl)-3,4,5-trihydroxyoxolan-2-yl]pentan-3-one is sourced from PubChem (CID 69123229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).