[(2R,3R,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)thiolan-2-yl] acetate

C19H36O5S — CID 118336664

IUPAC[(2R,3R,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)thiolan-2-yl] acetate
SMILESCCCCOC[C@H]1S[C@@H](OC(C)=O)[C@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C19H36O5S/c1-5-8-11-21-14-16-17(22-12-9-6-2)18(23-13-10-7-3)19(25-16)24-15(4)20/h16-19H,5-14H2,1-4H3/t16-,17-,18-,19-/m1/s1
InChIKeyYJDKBWQPULVIQJ-NCXUSEDFSA-N
MW376.56 g/mol
LogP4.18
Rot. Bonds14

About [(2R,3R,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)thiolan-2-yl] acetate

[(2R,3R,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)thiolan-2-yl] acetate (PubChem CID 118336664) has the molecular formula C19H36O5S and a molecular weight of 376.56 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)thiolan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)thiolan-2-yl] acetate
PubChem CID118336664
Molecular FormulaC19H36O5S
Molecular Weight376.56 g/mol
Exact Mass376.23
IUPAC Name[(2R,3R,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)thiolan-2-yl] acetate
SMILESCCCCOC[C@H]1S[C@@H](OC(C)=O)[C@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C19H36O5S/c1-5-8-11-21-14-16-17(22-12-9-6-2)18(23-13-10-7-3)19(25-16)24-15(4)20/h16-19H,5-14H2,1-4H3/t16-,17-,18-,19-/m1/s1
InChIKeyYJDKBWQPULVIQJ-NCXUSEDFSA-N
XLogP4.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.56
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)thiolan-2-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)thiolan-2-yl] acetate (CID 118336664) is [(2R,3R,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)thiolan-2-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)thiolan-2-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)thiolan-2-yl] acetate is CCCCOC[C@H]1S[C@@H](OC(C)=O)[C@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of [(2R,3R,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)thiolan-2-yl] acetate?
The InChIKey is YJDKBWQPULVIQJ-NCXUSEDFSA-N. The full InChI is InChI=1S/C19H36O5S/c1-5-8-11-21-14-16-17(22-12-9-6-2)18(23-13-10-7-3)19(25-16)24-15(4)20/h16-19H,5-14H2,1-4H3/t16-,17-,18-,19-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)thiolan-2-yl] acetate?
[(2R,3R,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)thiolan-2-yl] acetate has a molecular weight of 376.56 g/mol, XLogP of 4.18, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)thiolan-2-yl] acetate is sourced from PubChem (CID 118336664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).