[(2R,3S,5S,6S)-2,6-bis(3-ethylsulfonylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 3-ethylsulfonylpropanoate

C21H39O24P3S3 — CID 21365862

IUPAC[(2R,3S,5S,6S)-2,6-bis(3-ethylsulfonylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 3-ethylsulfonylpropanoate
SMILESCCS(=O)(=O)CCC(=O)OC1[C@@H](OC(=O)CCS(=O)(=O)CC)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OC(=O)CCS(=O)(=O)CC
InChIInChI=1S/C21H39O24P3S3/c1-4-49(34,35)10-7-13(22)40-16-17(41-14(23)8-11-50(36,37)5-2)19(43-46(25,26)27)21(45-48(31,32)33)20(44-47(28,29)30)18(16)42-15(24)9-12-51(38,39)6-3/h16-21H,4-12H2,1-3H3,(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/t16?,17-,18+,19-,20-,21?/m0/s1
InChIKeyBKLLCDOLJUQKAZ-UDDZGBILSA-N
MW864.64 g/mol
LogP-2.36
Rot. Bonds21

About [(2R,3S,5S,6S)-2,6-bis(3-ethylsulfonylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 3-ethylsulfonylpropanoate

[(2R,3S,5S,6S)-2,6-bis(3-ethylsulfonylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 3-ethylsulfonylpropanoate (PubChem CID 21365862) has the molecular formula C21H39O24P3S3 and a molecular weight of 864.64 g/mol. Its IUPAC name is [(2R,3S,5S,6S)-2,6-bis(3-ethylsulfonylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 3-ethylsulfonylpropanoate.

Molecular Properties

Compound Name[(2R,3S,5S,6S)-2,6-bis(3-ethylsulfonylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 3-ethylsulfonylpropanoate
PubChem CID21365862
Molecular FormulaC21H39O24P3S3
Molecular Weight864.64 g/mol
Exact Mass864.02
IUPAC Name[(2R,3S,5S,6S)-2,6-bis(3-ethylsulfonylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 3-ethylsulfonylpropanoate
SMILESCCS(=O)(=O)CCC(=O)OC1[C@@H](OC(=O)CCS(=O)(=O)CC)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OC(=O)CCS(=O)(=O)CC
InChIInChI=1S/C21H39O24P3S3/c1-4-49(34,35)10-7-13(22)40-16-17(41-14(23)8-11-50(36,37)5-2)19(43-46(25,26)27)21(45-48(31,32)33)20(44-47(28,29)30)18(16)42-15(24)9-12-51(38,39)6-3/h16-21H,4-12H2,1-3H3,(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/t16?,17-,18+,19-,20-,21?/m0/s1
InChIKeyBKLLCDOLJUQKAZ-UDDZGBILSA-N
XLogP-2.36
TPSA381.60 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.64
LogP ≤ 5-2.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S,6S)-2,6-bis(3-ethylsulfonylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 3-ethylsulfonylpropanoate?
The IUPAC name of [(2R,3S,5S,6S)-2,6-bis(3-ethylsulfonylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 3-ethylsulfonylpropanoate (CID 21365862) is [(2R,3S,5S,6S)-2,6-bis(3-ethylsulfonylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 3-ethylsulfonylpropanoate.
What is the SMILES notation for [(2R,3S,5S,6S)-2,6-bis(3-ethylsulfonylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 3-ethylsulfonylpropanoate?
The canonical SMILES for [(2R,3S,5S,6S)-2,6-bis(3-ethylsulfonylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 3-ethylsulfonylpropanoate is CCS(=O)(=O)CCC(=O)OC1[C@@H](OC(=O)CCS(=O)(=O)CC)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OC(=O)CCS(=O)(=O)CC.
What is the InChIKey of [(2R,3S,5S,6S)-2,6-bis(3-ethylsulfonylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 3-ethylsulfonylpropanoate?
The InChIKey is BKLLCDOLJUQKAZ-UDDZGBILSA-N. The full InChI is InChI=1S/C21H39O24P3S3/c1-4-49(34,35)10-7-13(22)40-16-17(41-14(23)8-11-50(36,37)5-2)19(43-46(25,26)27)21(45-48(31,32)33)20(44-47(28,29)30)18(16)42-15(24)9-12-51(38,39)6-3/h16-21H,4-12H2,1-3H3,(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/t16?,17-,18+,19-,20-,21?/m0/s1.
What are the key properties of [(2R,3S,5S,6S)-2,6-bis(3-ethylsulfonylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 3-ethylsulfonylpropanoate?
[(2R,3S,5S,6S)-2,6-bis(3-ethylsulfonylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 3-ethylsulfonylpropanoate has a molecular weight of 864.64 g/mol, XLogP of -2.36, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S,6S)-2,6-bis(3-ethylsulfonylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 3-ethylsulfonylpropanoate is sourced from PubChem (CID 21365862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).