methyl 6-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]hexanoate

C34H42O6S — CID 101152765

IUPACmethyl 6-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]hexanoate
SMILESCOC(=O)CCCCC[C@@H]1O[C@H](SC)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C34H42O6S/c1-36-30(35)22-14-6-13-21-29-31(37-23-26-15-7-3-8-16-26)32(38-24-27-17-9-4-10-18-27)33(34(40-29)41-2)39-25-28-19-11-5-12-20-28/h3-5,7-12,15-20,29,31-34H,6,13-14,21-25H2,1-2H3/t29-,31+,32+,33-,34+/m0/s1
InChIKeyRMCFWSRBMSCKTD-FXBHKIKWSA-N
MW578.77 g/mol
LogP6.95
Rot. Bonds16

About methyl 6-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]hexanoate

methyl 6-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]hexanoate (PubChem CID 101152765) has the molecular formula C34H42O6S and a molecular weight of 578.77 g/mol. Its IUPAC name is methyl 6-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]hexanoate
PubChem CID101152765
Molecular FormulaC34H42O6S
Molecular Weight578.77 g/mol
Exact Mass578.27
IUPAC Namemethyl 6-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]hexanoate
SMILESCOC(=O)CCCCC[C@@H]1O[C@H](SC)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C34H42O6S/c1-36-30(35)22-14-6-13-21-29-31(37-23-26-15-7-3-8-16-26)32(38-24-27-17-9-4-10-18-27)33(34(40-29)41-2)39-25-28-19-11-5-12-20-28/h3-5,7-12,15-20,29,31-34H,6,13-14,21-25H2,1-2H3/t29-,31+,32+,33-,34+/m0/s1
InChIKeyRMCFWSRBMSCKTD-FXBHKIKWSA-N
XLogP6.95
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.77
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 6-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate
CID 101024553
methyl 2-[(2S,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 11145593
(2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10864943
methyl 9-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
CID 87909107
methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
CID 90874462
methyl 6-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexanoate
CID 25132893
3-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propanoic acid
CID 100978536
methyl 9-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]oxynonanoate
CID 101027340
[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 14131744
3-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid
CID 11444611
methyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate
CID 177495514
[(2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 25133572

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]hexanoate?
The IUPAC name of methyl 6-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]hexanoate (CID 101152765) is methyl 6-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]hexanoate.
What is the SMILES notation for methyl 6-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]hexanoate?
The canonical SMILES for methyl 6-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]hexanoate is COC(=O)CCCCC[C@@H]1O[C@H](SC)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of methyl 6-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]hexanoate?
The InChIKey is RMCFWSRBMSCKTD-FXBHKIKWSA-N. The full InChI is InChI=1S/C34H42O6S/c1-36-30(35)22-14-6-13-21-29-31(37-23-26-15-7-3-8-16-26)32(38-24-27-17-9-4-10-18-27)33(34(40-29)41-2)39-25-28-19-11-5-12-20-28/h3-5,7-12,15-20,29,31-34H,6,13-14,21-25H2,1-2H3/t29-,31+,32+,33-,34+/m0/s1.
What are the key properties of methyl 6-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]hexanoate?
methyl 6-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]hexanoate has a molecular weight of 578.77 g/mol, XLogP of 6.95, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]hexanoate is sourced from PubChem (CID 101152765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).