[(2R)-2-[(2R,3S,4R,5S)-5-phenylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate

C24H32O9S — CID 70024247

IUPAC[(2R)-2-[(2R,3S,4R,5S)-5-phenylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate
SMILESCCC(=O)OC[C@@H](OC(=O)CC)[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIInChI=1S/C24H32O9S/c1-5-17(25)29-14-16(30-18(26)6-2)21-22(31-19(27)7-3)23(32-20(28)8-4)24(33-21)34-15-12-10-9-11-13-15/h9-13,16,21-24H,5-8,14H2,1-4H3/t16-,21-,22+,23-,24+/m1/s1
InChIKeyIVRGONPNRBMLLP-IGCYBFCNSA-N
MW496.58 g/mol
LogP3.42
Rot. Bonds12

About [(2R)-2-[(2R,3S,4R,5S)-5-phenylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate

[(2R)-2-[(2R,3S,4R,5S)-5-phenylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate (PubChem CID 70024247) has the molecular formula C24H32O9S and a molecular weight of 496.58 g/mol. Its IUPAC name is [(2R)-2-[(2R,3S,4R,5S)-5-phenylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate.

Molecular Properties

Compound Name[(2R)-2-[(2R,3S,4R,5S)-5-phenylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate
PubChem CID70024247
Molecular FormulaC24H32O9S
Molecular Weight496.58 g/mol
Exact Mass496.18
IUPAC Name[(2R)-2-[(2R,3S,4R,5S)-5-phenylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate
SMILESCCC(=O)OC[C@@H](OC(=O)CC)[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIInChI=1S/C24H32O9S/c1-5-17(25)29-14-16(30-18(26)6-2)21-22(31-19(27)7-3)23(32-20(28)8-4)24(33-21)34-15-12-10-9-11-13-15/h9-13,16,21-24H,5-8,14H2,1-4H3/t16-,21-,22+,23-,24+/m1/s1
InChIKeyIVRGONPNRBMLLP-IGCYBFCNSA-N
XLogP3.42
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2R,3S,4R,5S)-5-phenylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate?
The IUPAC name of [(2R)-2-[(2R,3S,4R,5S)-5-phenylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate (CID 70024247) is [(2R)-2-[(2R,3S,4R,5S)-5-phenylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate.
What is the SMILES notation for [(2R)-2-[(2R,3S,4R,5S)-5-phenylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate?
The canonical SMILES for [(2R)-2-[(2R,3S,4R,5S)-5-phenylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate is CCC(=O)OC[C@@H](OC(=O)CC)[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(=O)CC)[C@H]1OC(=O)CC.
What is the InChIKey of [(2R)-2-[(2R,3S,4R,5S)-5-phenylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate?
The InChIKey is IVRGONPNRBMLLP-IGCYBFCNSA-N. The full InChI is InChI=1S/C24H32O9S/c1-5-17(25)29-14-16(30-18(26)6-2)21-22(31-19(27)7-3)23(32-20(28)8-4)24(33-21)34-15-12-10-9-11-13-15/h9-13,16,21-24H,5-8,14H2,1-4H3/t16-,21-,22+,23-,24+/m1/s1.
What are the key properties of [(2R)-2-[(2R,3S,4R,5S)-5-phenylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate?
[(2R)-2-[(2R,3S,4R,5S)-5-phenylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate has a molecular weight of 496.58 g/mol, XLogP of 3.42, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2R,3S,4R,5S)-5-phenylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate is sourced from PubChem (CID 70024247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).