methyl (2R,4S,5R,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxane-2-carboxylate

C19H26O8S — CID 10862576

IUPACmethyl (2R,4S,5R,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C19H26O8S/c1-18(2)25-10-13(26-18)15(22)16-14(21)12(20)9-19(27-16,17(23)24-3)28-11-7-5-4-6-8-11/h4-8,12-16,20-22H,9-10H2,1-3H3/t12-,13+,14+,15+,16+,19+/m0/s1
InChIKeyFVNCLEHARGUXDQ-YRIWUQCMSA-N
MW414.48 g/mol
LogP0.67
Rot. Bonds5

About methyl (2R,4S,5R,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxane-2-carboxylate

methyl (2R,4S,5R,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxane-2-carboxylate (PubChem CID 10862576) has the molecular formula C19H26O8S and a molecular weight of 414.48 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxane-2-carboxylate
PubChem CID10862576
Molecular FormulaC19H26O8S
Molecular Weight414.48 g/mol
Exact Mass414.13
IUPAC Namemethyl (2R,4S,5R,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C19H26O8S/c1-18(2)25-10-13(26-18)15(22)16-14(21)12(20)9-19(27-16,17(23)24-3)28-11-7-5-4-6-8-11/h4-8,12-16,20-22H,9-10H2,1-3H3/t12-,13+,14+,15+,16+,19+/m0/s1
InChIKeyFVNCLEHARGUXDQ-YRIWUQCMSA-N
XLogP0.67
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl (2R,4S,5R,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxane-2-carboxylate with MolForge

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Related Compounds

(6R)-6-[(2R,4R)-2,4-dihydroxypentyl]-4-phenylsulfanyloxan-2-one
CID 134939225
methyl (2R)-2-hydroxy-2-[(2S,3S,4R)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10597599
methyl (2R)-2-hydroxy-2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10835308
(1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione
CID 11670003
(2S)-2-acetyloxy-2-[(2S,3S,4R,5R)-4-acetyloxy-3-hydroxy-5-phenylsulfanyloxolan-2-yl]acetic acid
CID 20677801
(2S,3S,4R,5R,6S)-5-hydroxy-3-methoxy-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid
CID 70258866
methyl (3S,6S)-4-butoxy-3,5-dihydroxy-6-phenylsulfanyloxane-2-carboxylate
CID 70827521
[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate
CID 90112190
methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 126764303
methyl (4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 130186839
actinium;methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylate
CID 145850795
[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanylcarbonyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 156636001

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxane-2-carboxylate (CID 10862576) is methyl (2R,4S,5R,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxane-2-carboxylate is COC(=O)[C@]1(Sc2ccccc2)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H]2COC(C)(C)O2)O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxane-2-carboxylate?
The InChIKey is FVNCLEHARGUXDQ-YRIWUQCMSA-N. The full InChI is InChI=1S/C19H26O8S/c1-18(2)25-10-13(26-18)15(22)16-14(21)12(20)9-19(27-16,17(23)24-3)28-11-7-5-4-6-8-11/h4-8,12-16,20-22H,9-10H2,1-3H3/t12-,13+,14+,15+,16+,19+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxane-2-carboxylate?
methyl (2R,4S,5R,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxane-2-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 10862576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).