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

C19H30O9S — CID 69116520

IUPAC[(2R)-2-[(2R,3S,4R,5S)-5-methylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate
SMILESCCC(=O)OC[C@@H](OC(=O)CC)[C@H]1O[C@@H](SC)[C@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIInChI=1S/C19H30O9S/c1-6-12(20)24-10-11(25-13(21)7-2)16-17(26-14(22)8-3)18(19(28-16)29-5)27-15(23)9-4/h11,16-19H,6-10H2,1-5H3/t11-,16-,17+,18-,19+/m1/s1
InChIKeyUJMHJSVQAGDQKC-ZMKKGPNFSA-N
MW434.51 g/mol
LogP1.99
Rot. Bonds11

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

[(2R)-2-[(2R,3S,4R,5S)-5-methylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate (PubChem CID 69116520) has the molecular formula C19H30O9S and a molecular weight of 434.51 g/mol. Its IUPAC name is [(2R)-2-[(2R,3S,4R,5S)-5-methylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate.

Molecular Properties

Compound Name[(2R)-2-[(2R,3S,4R,5S)-5-methylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate
PubChem CID69116520
Molecular FormulaC19H30O9S
Molecular Weight434.51 g/mol
Exact Mass434.16
IUPAC Name[(2R)-2-[(2R,3S,4R,5S)-5-methylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate
SMILESCCC(=O)OC[C@@H](OC(=O)CC)[C@H]1O[C@@H](SC)[C@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIInChI=1S/C19H30O9S/c1-6-12(20)24-10-11(25-13(21)7-2)16-17(26-14(22)8-3)18(19(28-16)29-5)27-15(23)9-4/h11,16-19H,6-10H2,1-5H3/t11-,16-,17+,18-,19+/m1/s1
InChIKeyUJMHJSVQAGDQKC-ZMKKGPNFSA-N
XLogP1.99
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(2R,3S,4R,5S)-5-methylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2R,3S,4R,5S)-5-methylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate?
The IUPAC name of [(2R)-2-[(2R,3S,4R,5S)-5-methylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate (CID 69116520) is [(2R)-2-[(2R,3S,4R,5S)-5-methylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate.
What is the SMILES notation for [(2R)-2-[(2R,3S,4R,5S)-5-methylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate?
The canonical SMILES for [(2R)-2-[(2R,3S,4R,5S)-5-methylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate is CCC(=O)OC[C@@H](OC(=O)CC)[C@H]1O[C@@H](SC)[C@H](OC(=O)CC)[C@H]1OC(=O)CC.
What is the InChIKey of [(2R)-2-[(2R,3S,4R,5S)-5-methylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate?
The InChIKey is UJMHJSVQAGDQKC-ZMKKGPNFSA-N. The full InChI is InChI=1S/C19H30O9S/c1-6-12(20)24-10-11(25-13(21)7-2)16-17(26-14(22)8-3)18(19(28-16)29-5)27-15(23)9-4/h11,16-19H,6-10H2,1-5H3/t11-,16-,17+,18-,19+/m1/s1.
What are the key properties of [(2R)-2-[(2R,3S,4R,5S)-5-methylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate?
[(2R)-2-[(2R,3S,4R,5S)-5-methylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate has a molecular weight of 434.51 g/mol, XLogP of 1.99, 11 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-methylsulfanyl-3,4-di(propanoyloxy)oxolan-2-yl]-2-propanoyloxyethyl] propanoate is sourced from PubChem (CID 69116520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).