methyl (2R,4R,5R)-6-[(1R,2R)-1-hydroxy-2-methylbutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate

C20H30O4S — CID 157266373

IUPACmethyl (2R,4R,5R)-6-[(1R,2R)-1-hydroxy-2-methylbutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
SMILESCC[C@@H](C)[C@@H](O)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C
InChIInChI=1S/C20H30O4S/c1-6-13(2)17(21)18-15(4)14(3)12-20(24-18,19(22)23-5)25-16-10-8-7-9-11-16/h7-11,13-15,17-18,21H,6,12H2,1-5H3/t13-,14-,15-,17-,18?,20-/m1/s1
InChIKeyNAOJROVKRLVGGS-ONZJXWSUSA-N
MW366.52 g/mol
LogP4.12
Rot. Bonds6

About methyl (2R,4R,5R)-6-[(1R,2R)-1-hydroxy-2-methylbutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate

methyl (2R,4R,5R)-6-[(1R,2R)-1-hydroxy-2-methylbutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate (PubChem CID 157266373) has the molecular formula C20H30O4S and a molecular weight of 366.52 g/mol. Its IUPAC name is methyl (2R,4R,5R)-6-[(1R,2R)-1-hydroxy-2-methylbutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R)-6-[(1R,2R)-1-hydroxy-2-methylbutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
PubChem CID157266373
Molecular FormulaC20H30O4S
Molecular Weight366.52 g/mol
Exact Mass366.19
IUPAC Namemethyl (2R,4R,5R)-6-[(1R,2R)-1-hydroxy-2-methylbutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
SMILESCC[C@@H](C)[C@@H](O)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C
InChIInChI=1S/C20H30O4S/c1-6-13(2)17(21)18-15(4)14(3)12-20(24-18,19(22)23-5)25-16-10-8-7-9-11-16/h7-11,13-15,17-18,21H,6,12H2,1-5H3/t13-,14-,15-,17-,18?,20-/m1/s1
InChIKeyNAOJROVKRLVGGS-ONZJXWSUSA-N
XLogP4.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R,4R,5R)-6-[(1R,2R)-1-hydroxy-2-methylbutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate with MolForge

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Related Compounds

methyl (5R,6R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
CID 70671200
methyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate
CID 122416954
methyl (2R,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1-acetyloxy-2-hydroxyethyl]-2-phenylsulfanyloxane-2-carboxylate
CID 101180163
methyl (3aR,6R,7aR)-2-oxo-6-phenylsulfanyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 58153184
CID 157383191
CID 157383191
methyl (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate
CID 15451271
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate
CID 100988212
methyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 124577919
methyl (2R,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11467742
methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101171937
methyl (2S,4S,5R,6R)-6-[(1R,2R)-3-benzylsulfonyloxy-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate
CID 176908993
methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
CID 164574955

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5R)-6-[(1R,2R)-1-hydroxy-2-methylbutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2R,4R,5R)-6-[(1R,2R)-1-hydroxy-2-methylbutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate (CID 157266373) is methyl (2R,4R,5R)-6-[(1R,2R)-1-hydroxy-2-methylbutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R)-6-[(1R,2R)-1-hydroxy-2-methylbutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5R)-6-[(1R,2R)-1-hydroxy-2-methylbutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate is CC[C@@H](C)[C@@H](O)C1O[C@](Sc2ccccc2)(C(=O)OC)C[C@@H](C)[C@H]1C.
What is the InChIKey of methyl (2R,4R,5R)-6-[(1R,2R)-1-hydroxy-2-methylbutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate?
The InChIKey is NAOJROVKRLVGGS-ONZJXWSUSA-N. The full InChI is InChI=1S/C20H30O4S/c1-6-13(2)17(21)18-15(4)14(3)12-20(24-18,19(22)23-5)25-16-10-8-7-9-11-16/h7-11,13-15,17-18,21H,6,12H2,1-5H3/t13-,14-,15-,17-,18?,20-/m1/s1.
What are the key properties of methyl (2R,4R,5R)-6-[(1R,2R)-1-hydroxy-2-methylbutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate?
methyl (2R,4R,5R)-6-[(1R,2R)-1-hydroxy-2-methylbutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate has a molecular weight of 366.52 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R)-6-[(1R,2R)-1-hydroxy-2-methylbutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 157266373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).