ethyl 2-[(3R,4R)-3-acetyloxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate

C27H33NO14S2 — CID 15689375

IUPACethyl 2-[(3R,4R)-3-acetyloxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2=C[C@@H](S[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)CO2)n1
InChIInChI=1S/C27H33NO14S2/c1-7-35-26(34)17-11-43-25(28-17)18-8-21(19(9-37-18)38-13(3)30)44-27-24(41-16(6)33)23(40-15(5)32)22(39-14(4)31)20(42-27)10-36-12(2)29/h8,11,19-24,27H,7,9-10H2,1-6H3/t19-,20-,21-,22-,23+,24-,27+/m1/s1
InChIKeyWQJHYFQKIDONEK-CCBIAVSUSA-N
MW659.69 g/mol
LogP1.81
Rot. Bonds11

About ethyl 2-[(3R,4R)-3-acetyloxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[(3R,4R)-3-acetyloxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate (PubChem CID 15689375) has the molecular formula C27H33NO14S2 and a molecular weight of 659.69 g/mol. Its IUPAC name is ethyl 2-[(3R,4R)-3-acetyloxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3R,4R)-3-acetyloxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate
PubChem CID15689375
Molecular FormulaC27H33NO14S2
Molecular Weight659.69 g/mol
Exact Mass659.13
IUPAC Nameethyl 2-[(3R,4R)-3-acetyloxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2=C[C@@H](S[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)CO2)n1
InChIInChI=1S/C27H33NO14S2/c1-7-35-26(34)17-11-43-25(28-17)18-8-21(19(9-37-18)38-13(3)30)44-27-24(41-16(6)33)23(40-15(5)32)22(39-14(4)31)20(42-27)10-36-12(2)29/h8,11,19-24,27H,7,9-10H2,1-6H3/t19-,20-,21-,22-,23+,24-,27+/m1/s1
InChIKeyWQJHYFQKIDONEK-CCBIAVSUSA-N
XLogP1.81
TPSA189.15 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.69
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3R,4R)-3-acetyloxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,4R)-3-acetyloxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(3R,4R)-3-acetyloxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate (CID 15689375) is ethyl 2-[(3R,4R)-3-acetyloxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(3R,4R)-3-acetyloxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(3R,4R)-3-acetyloxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C2=C[C@@H](S[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)CO2)n1.
What is the InChIKey of ethyl 2-[(3R,4R)-3-acetyloxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is WQJHYFQKIDONEK-CCBIAVSUSA-N. The full InChI is InChI=1S/C27H33NO14S2/c1-7-35-26(34)17-11-43-25(28-17)18-8-21(19(9-37-18)38-13(3)30)44-27-24(41-16(6)33)23(40-15(5)32)22(39-14(4)31)20(42-27)10-36-12(2)29/h8,11,19-24,27H,7,9-10H2,1-6H3/t19-,20-,21-,22-,23+,24-,27+/m1/s1.
What are the key properties of ethyl 2-[(3R,4R)-3-acetyloxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(3R,4R)-3-acetyloxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 659.69 g/mol, XLogP of 1.81, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,4R)-3-acetyloxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 15689375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).