methyl (4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C17H24O7S — CID 130186839

IUPACmethyl (4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCOC(=O)C1(Sc2ccccc2)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C17H24O7S/c1-10-12(19)8-17(16(22)23-2,25-11-6-4-3-5-7-11)24-15(10)14(21)13(20)9-18/h3-7,10,12-15,18-21H,8-9H2,1-2H3/t10-,12-,13-,14-,15?,17?/m1/s1
InChIKeyKAXUSWBLESEBNX-YGQSAJEMSA-N
MW372.44 g/mol
LogP0.15
Rot. Bonds6

About methyl (4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

methyl (4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 130186839) has the molecular formula C17H24O7S and a molecular weight of 372.44 g/mol. Its IUPAC name is methyl (4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID130186839
Molecular FormulaC17H24O7S
Molecular Weight372.44 g/mol
Exact Mass372.12
IUPAC Namemethyl (4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCOC(=O)C1(Sc2ccccc2)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C17H24O7S/c1-10-12(19)8-17(16(22)23-2,25-11-6-4-3-5-7-11)24-15(10)14(21)13(20)9-18/h3-7,10,12-15,18-21H,8-9H2,1-2H3/t10-,12-,13-,14-,15?,17?/m1/s1
InChIKeyKAXUSWBLESEBNX-YGQSAJEMSA-N
XLogP0.15
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate 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 methyl (4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 130186839) is methyl (4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is COC(=O)C1(Sc2ccccc2)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O1.
What is the InChIKey of methyl (4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is KAXUSWBLESEBNX-YGQSAJEMSA-N. The full InChI is InChI=1S/C17H24O7S/c1-10-12(19)8-17(16(22)23-2,25-11-6-4-3-5-7-11)24-15(10)14(21)13(20)9-18/h3-7,10,12-15,18-21H,8-9H2,1-2H3/t10-,12-,13-,14-,15?,17?/m1/s1.
What are the key properties of methyl (4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
methyl (4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 372.44 g/mol, XLogP of 0.15, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 130186839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).