[(2R,3R,4S)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate

C17H28O8S2 — CID 2825760

IUPAC[(2R,3R,4S)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate
SMILESCCSC(SCC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C17H28O8S2/c1-7-26-17(27-8-2)16(25-13(6)21)15(24-12(5)20)14(23-11(4)19)9-22-10(3)18/h14-17H,7-9H2,1-6H3/t14-,15-,16+/m1/s1
InChIKeyOGSWVSGRSHUBOP-OAGGEKHMSA-N
MW424.54 g/mol
LogP2.18
Rot. Bonds12

About [(2R,3R,4S)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate

[(2R,3R,4S)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate (PubChem CID 2825760) has the molecular formula C17H28O8S2 and a molecular weight of 424.54 g/mol. Its IUPAC name is [(2R,3R,4S)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate
PubChem CID2825760
Molecular FormulaC17H28O8S2
Molecular Weight424.54 g/mol
Exact Mass424.12
IUPAC Name[(2R,3R,4S)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate
SMILESCCSC(SCC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C17H28O8S2/c1-7-26-17(27-8-2)16(25-13(6)21)15(24-12(5)20)14(23-11(4)19)9-22-10(3)18/h14-17H,7-9H2,1-6H3/t14-,15-,16+/m1/s1
InChIKeyOGSWVSGRSHUBOP-OAGGEKHMSA-N
XLogP2.18
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate?
The IUPAC name of [(2R,3R,4S)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate (CID 2825760) is [(2R,3R,4S)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate.
What is the SMILES notation for [(2R,3R,4S)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate?
The canonical SMILES for [(2R,3R,4S)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate is CCSC(SCC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3R,4S)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate?
The InChIKey is OGSWVSGRSHUBOP-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H28O8S2/c1-7-26-17(27-8-2)16(25-13(6)21)15(24-12(5)20)14(23-11(4)19)9-22-10(3)18/h14-17H,7-9H2,1-6H3/t14-,15-,16+/m1/s1.
What are the key properties of [(2R,3R,4S)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate?
[(2R,3R,4S)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate has a molecular weight of 424.54 g/mol, XLogP of 2.18, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate is sourced from PubChem (CID 2825760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).