[(2R,3S,4R,5R)-5-hydroxy-1-oxo-3,4,6-tris(phenylmethoxy)hexan-2-yl] 2,2-dimethyl-3-oxobutanoate;phenylsulfanylbenzene

C45H48O8S — CID 87663590

IUPAC[(2R,3S,4R,5R)-5-hydroxy-1-oxo-3,4,6-tris(phenylmethoxy)hexan-2-yl] 2,2-dimethyl-3-oxobutanoate;phenylsulfanylbenzene
SMILESCC(=O)C(C)(C)C(=O)O[C@@H](C=O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C33H38O8.C12H10S/c1-24(35)33(2,3)32(37)41-29(19-34)31(40-22-27-17-11-6-12-18-27)30(39-21-26-15-9-5-10-16-26)28(36)23-38-20-25-13-7-4-8-14-25;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-19,28-31,36H,20-23H2,1-3H3;1-10H/t28-,29+,30-,31-;/m1./s1
InChIKeyGJNXBTWKEJOIRA-ZVHDPCOWSA-N
MW748.94 g/mol
LogP8.30
Rot. Bonds19

About [(2R,3S,4R,5R)-5-hydroxy-1-oxo-3,4,6-tris(phenylmethoxy)hexan-2-yl] 2,2-dimethyl-3-oxobutanoate;phenylsulfanylbenzene

[(2R,3S,4R,5R)-5-hydroxy-1-oxo-3,4,6-tris(phenylmethoxy)hexan-2-yl] 2,2-dimethyl-3-oxobutanoate;phenylsulfanylbenzene (PubChem CID 87663590) has the molecular formula C45H48O8S and a molecular weight of 748.94 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-hydroxy-1-oxo-3,4,6-tris(phenylmethoxy)hexan-2-yl] 2,2-dimethyl-3-oxobutanoate;phenylsulfanylbenzene.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-hydroxy-1-oxo-3,4,6-tris(phenylmethoxy)hexan-2-yl] 2,2-dimethyl-3-oxobutanoate;phenylsulfanylbenzene
PubChem CID87663590
Molecular FormulaC45H48O8S
Molecular Weight748.94 g/mol
Exact Mass748.31
IUPAC Name[(2R,3S,4R,5R)-5-hydroxy-1-oxo-3,4,6-tris(phenylmethoxy)hexan-2-yl] 2,2-dimethyl-3-oxobutanoate;phenylsulfanylbenzene
SMILESCC(=O)C(C)(C)C(=O)O[C@@H](C=O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C33H38O8.C12H10S/c1-24(35)33(2,3)32(37)41-29(19-34)31(40-22-27-17-11-6-12-18-27)30(39-21-26-15-9-5-10-16-26)28(36)23-38-20-25-13-7-4-8-14-25;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-19,28-31,36H,20-23H2,1-3H3;1-10H/t28-,29+,30-,31-;/m1./s1
InChIKeyGJNXBTWKEJOIRA-ZVHDPCOWSA-N
XLogP8.30
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.94
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-hydroxy-1-oxo-3,4,6-tris(phenylmethoxy)hexan-2-yl] 2,2-dimethyl-3-oxobutanoate;phenylsulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-hydroxy-1-oxo-3,4,6-tris(phenylmethoxy)hexan-2-yl] 2,2-dimethyl-3-oxobutanoate;phenylsulfanylbenzene?
The IUPAC name of [(2R,3S,4R,5R)-5-hydroxy-1-oxo-3,4,6-tris(phenylmethoxy)hexan-2-yl] 2,2-dimethyl-3-oxobutanoate;phenylsulfanylbenzene (CID 87663590) is [(2R,3S,4R,5R)-5-hydroxy-1-oxo-3,4,6-tris(phenylmethoxy)hexan-2-yl] 2,2-dimethyl-3-oxobutanoate;phenylsulfanylbenzene.
What is the SMILES notation for [(2R,3S,4R,5R)-5-hydroxy-1-oxo-3,4,6-tris(phenylmethoxy)hexan-2-yl] 2,2-dimethyl-3-oxobutanoate;phenylsulfanylbenzene?
The canonical SMILES for [(2R,3S,4R,5R)-5-hydroxy-1-oxo-3,4,6-tris(phenylmethoxy)hexan-2-yl] 2,2-dimethyl-3-oxobutanoate;phenylsulfanylbenzene is CC(=O)C(C)(C)C(=O)O[C@@H](C=O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1.c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of [(2R,3S,4R,5R)-5-hydroxy-1-oxo-3,4,6-tris(phenylmethoxy)hexan-2-yl] 2,2-dimethyl-3-oxobutanoate;phenylsulfanylbenzene?
The InChIKey is GJNXBTWKEJOIRA-ZVHDPCOWSA-N. The full InChI is InChI=1S/C33H38O8.C12H10S/c1-24(35)33(2,3)32(37)41-29(19-34)31(40-22-27-17-11-6-12-18-27)30(39-21-26-15-9-5-10-16-26)28(36)23-38-20-25-13-7-4-8-14-25;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-19,28-31,36H,20-23H2,1-3H3;1-10H/t28-,29+,30-,31-;/m1./s1.
What are the key properties of [(2R,3S,4R,5R)-5-hydroxy-1-oxo-3,4,6-tris(phenylmethoxy)hexan-2-yl] 2,2-dimethyl-3-oxobutanoate;phenylsulfanylbenzene?
[(2R,3S,4R,5R)-5-hydroxy-1-oxo-3,4,6-tris(phenylmethoxy)hexan-2-yl] 2,2-dimethyl-3-oxobutanoate;phenylsulfanylbenzene has a molecular weight of 748.94 g/mol, XLogP of 8.30, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-hydroxy-1-oxo-3,4,6-tris(phenylmethoxy)hexan-2-yl] 2,2-dimethyl-3-oxobutanoate;phenylsulfanylbenzene is sourced from PubChem (CID 87663590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).