[(2R,3R,4S,5S)-3,5-bis(ethenoxycarbonyloxy)-2-hydroxythian-4-yl] ethenyl carbonate

C14H16O10S — CID 91245222

IUPAC[(2R,3R,4S,5S)-3,5-bis(ethenoxycarbonyloxy)-2-hydroxythian-4-yl] ethenyl carbonate
SMILESC=COC(=O)O[C@@H]1[C@@H](OC(=O)OC=C)[C@H](OC(=O)OC=C)CS[C@H]1O
InChIInChI=1S/C14H16O10S/c1-4-19-12(16)22-8-7-25-11(15)10(24-14(18)21-6-3)9(8)23-13(17)20-5-2/h4-6,8-11,15H,1-3,7H2/t8-,9+,10-,11-/m1/s1
InChIKeyUQEFTPZMQFAALK-LMLFDSFASA-N
MW376.34 g/mol
LogP2.05
Rot. Bonds6

About [(2R,3R,4S,5S)-3,5-bis(ethenoxycarbonyloxy)-2-hydroxythian-4-yl] ethenyl carbonate

[(2R,3R,4S,5S)-3,5-bis(ethenoxycarbonyloxy)-2-hydroxythian-4-yl] ethenyl carbonate (PubChem CID 91245222) has the molecular formula C14H16O10S and a molecular weight of 376.34 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,5-bis(ethenoxycarbonyloxy)-2-hydroxythian-4-yl] ethenyl carbonate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,5-bis(ethenoxycarbonyloxy)-2-hydroxythian-4-yl] ethenyl carbonate
PubChem CID91245222
Molecular FormulaC14H16O10S
Molecular Weight376.34 g/mol
Exact Mass376.05
IUPAC Name[(2R,3R,4S,5S)-3,5-bis(ethenoxycarbonyloxy)-2-hydroxythian-4-yl] ethenyl carbonate
SMILESC=COC(=O)O[C@@H]1[C@@H](OC(=O)OC=C)[C@H](OC(=O)OC=C)CS[C@H]1O
InChIInChI=1S/C14H16O10S/c1-4-19-12(16)22-8-7-25-11(15)10(24-14(18)21-6-3)9(8)23-13(17)20-5-2/h4-6,8-11,15H,1-3,7H2/t8-,9+,10-,11-/m1/s1
InChIKeyUQEFTPZMQFAALK-LMLFDSFASA-N
XLogP2.05
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,5-bis(ethenoxycarbonyloxy)-2-hydroxythian-4-yl] ethenyl carbonate?
The IUPAC name of [(2R,3R,4S,5S)-3,5-bis(ethenoxycarbonyloxy)-2-hydroxythian-4-yl] ethenyl carbonate (CID 91245222) is [(2R,3R,4S,5S)-3,5-bis(ethenoxycarbonyloxy)-2-hydroxythian-4-yl] ethenyl carbonate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,5-bis(ethenoxycarbonyloxy)-2-hydroxythian-4-yl] ethenyl carbonate?
The canonical SMILES for [(2R,3R,4S,5S)-3,5-bis(ethenoxycarbonyloxy)-2-hydroxythian-4-yl] ethenyl carbonate is C=COC(=O)O[C@@H]1[C@@H](OC(=O)OC=C)[C@H](OC(=O)OC=C)CS[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5S)-3,5-bis(ethenoxycarbonyloxy)-2-hydroxythian-4-yl] ethenyl carbonate?
The InChIKey is UQEFTPZMQFAALK-LMLFDSFASA-N. The full InChI is InChI=1S/C14H16O10S/c1-4-19-12(16)22-8-7-25-11(15)10(24-14(18)21-6-3)9(8)23-13(17)20-5-2/h4-6,8-11,15H,1-3,7H2/t8-,9+,10-,11-/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,5-bis(ethenoxycarbonyloxy)-2-hydroxythian-4-yl] ethenyl carbonate?
[(2R,3R,4S,5S)-3,5-bis(ethenoxycarbonyloxy)-2-hydroxythian-4-yl] ethenyl carbonate has a molecular weight of 376.34 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,5-bis(ethenoxycarbonyloxy)-2-hydroxythian-4-yl] ethenyl carbonate is sourced from PubChem (CID 91245222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).