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

C20H28O7S — CID 157239158

IUPACmethyl (2R,4R,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-5-methyl-2-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C20H28O7S/c1-12-14(21)10-20(18(23)24-4,28-13-8-6-5-7-9-13)27-17(12)16(22)15-11-25-19(2,3)26-15/h5-9,12,14-17,21-22H,10-11H2,1-4H3/t12-,14-,15-,16-,17?,20-/m1/s1
InChIKeyCFESLUUKIDZBNV-DDQBSJPXSA-N
MW412.50 g/mol
LogP1.95
Rot. Bonds5

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

methyl (2R,4R,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-5-methyl-2-phenylsulfanyloxane-2-carboxylate (PubChem CID 157239158) has the molecular formula C20H28O7S and a molecular weight of 412.50 g/mol. Its IUPAC name is methyl (2R,4R,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-5-methyl-2-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-5-methyl-2-phenylsulfanyloxane-2-carboxylate
PubChem CID157239158
Molecular FormulaC20H28O7S
Molecular Weight412.50 g/mol
Exact Mass412.16
IUPAC Namemethyl (2R,4R,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-5-methyl-2-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C20H28O7S/c1-12-14(21)10-20(18(23)24-4,28-13-8-6-5-7-9-13)27-17(12)16(22)15-11-25-19(2,3)26-15/h5-9,12,14-17,21-22H,10-11H2,1-4H3/t12-,14-,15-,16-,17?,20-/m1/s1
InChIKeyCFESLUUKIDZBNV-DDQBSJPXSA-N
XLogP1.95
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one
CID 10527574
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
methyl 4-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-5-methyl-2-phenylsulfanyloxane-2-carboxylate
CID 58435423
methyl (5S,6R)-6-[(2S,3R)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
CID 58519041
methyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate
CID 59621090
4-Hydroxy-5-methyl-2-(3-methyl-5-phenylpentoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 69674615
methyl (5R,6R)-6-[(2S,3R)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
CID 70671197
methyl (3S,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate
CID 70821566
[(4S,7S,7aR)-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-7-yl] acetate
CID 71167537
[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate
CID 90112190
6-[6,8-Bis(benzylsulfanyl)octanoyloxy]-3,4-dihydroxy-5-methyloxane-2-carboxylic acid
CID 91369558

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-5-methyl-2-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2R,4R,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-5-methyl-2-phenylsulfanyloxane-2-carboxylate (CID 157239158) is methyl (2R,4R,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-5-methyl-2-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-5-methyl-2-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-5-methyl-2-phenylsulfanyloxane-2-carboxylate is COC(=O)[C@]1(Sc2ccccc2)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H]2COC(C)(C)O2)O1.
What is the InChIKey of methyl (2R,4R,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-5-methyl-2-phenylsulfanyloxane-2-carboxylate?
The InChIKey is CFESLUUKIDZBNV-DDQBSJPXSA-N. The full InChI is InChI=1S/C20H28O7S/c1-12-14(21)10-20(18(23)24-4,28-13-8-6-5-7-9-13)27-17(12)16(22)15-11-25-19(2,3)26-15/h5-9,12,14-17,21-22H,10-11H2,1-4H3/t12-,14-,15-,16-,17?,20-/m1/s1.
What are the key properties of methyl (2R,4R,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-5-methyl-2-phenylsulfanyloxane-2-carboxylate?
methyl (2R,4R,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-5-methyl-2-phenylsulfanyloxane-2-carboxylate has a molecular weight of 412.50 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-5-methyl-2-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 157239158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).