ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]propanoate

C18H28O10S — CID 11144606

IUPACethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]propanoate
SMILESCCOC(=O)C(C)SC[C@H]1O[C@@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H28O10S/c1-7-24-17(22)9(2)29-8-13-14(25-10(3)19)15(26-11(4)20)16(27-12(5)21)18(23-6)28-13/h9,13-16,18H,7-8H2,1-6H3/t9?,13-,14-,15+,16-,18-/m1/s1
InChIKeyXNOOJKVTGPNIHZ-MAXXXDEHSA-N
MW436.48 g/mol
LogP0.84
Rot. Bonds9

About ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]propanoate

ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]propanoate (PubChem CID 11144606) has the molecular formula C18H28O10S and a molecular weight of 436.48 g/mol. Its IUPAC name is ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]propanoate
PubChem CID11144606
Molecular FormulaC18H28O10S
Molecular Weight436.48 g/mol
Exact Mass436.14
IUPAC Nameethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]propanoate
SMILESCCOC(=O)C(C)SC[C@H]1O[C@@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H28O10S/c1-7-24-17(22)9(2)29-8-13-14(25-10(3)19)15(26-11(4)20)16(27-12(5)21)18(23-6)28-13/h9,13-16,18H,7-8H2,1-6H3/t9?,13-,14-,15+,16-,18-/m1/s1
InChIKeyXNOOJKVTGPNIHZ-MAXXXDEHSA-N
XLogP0.84
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]propanoate with MolForge

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Related Compounds

[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate
CID 102301482
[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate
CID 10914962
(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate
CID 54172413
[(2S,3S,4S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-methoxyoxolan-3-yl] acetate
CID 11001264
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
CID 10914184
[(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate
CID 90911922
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]propanoate?
The IUPAC name of ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]propanoate (CID 11144606) is ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]propanoate is CCOC(=O)C(C)SC[C@H]1O[C@@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]propanoate?
The InChIKey is XNOOJKVTGPNIHZ-MAXXXDEHSA-N. The full InChI is InChI=1S/C18H28O10S/c1-7-24-17(22)9(2)29-8-13-14(25-10(3)19)15(26-11(4)20)16(27-12(5)21)18(23-6)28-13/h9,13-16,18H,7-8H2,1-6H3/t9?,13-,14-,15+,16-,18-/m1/s1.
What are the key properties of ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]propanoate?
ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]propanoate has a molecular weight of 436.48 g/mol, XLogP of 0.84, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]propanoate is sourced from PubChem (CID 11144606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).