[(3R,3aR,6aS)-6-butylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate

C14H24O4S — CID 118667742

IUPAC[(3R,3aR,6aS)-6-butylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate
SMILESCCCCSC1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCC
InChIInChI=1S/C14H24O4S/c1-3-5-7-19-11-9-17-13-10(8-16-14(11)13)18-12(15)6-4-2/h10-11,13-14H,3-9H2,1-2H3/t10-,11?,13-,14-/m1/s1
InChIKeyIHQOGODSDIMBML-ADAFVFBTSA-N
MW288.41 g/mol
LogP2.40
Rot. Bonds7

About [(3R,3aR,6aS)-6-butylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate

[(3R,3aR,6aS)-6-butylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate (PubChem CID 118667742) has the molecular formula C14H24O4S and a molecular weight of 288.41 g/mol. Its IUPAC name is [(3R,3aR,6aS)-6-butylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate.

Molecular Properties

Compound Name[(3R,3aR,6aS)-6-butylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate
PubChem CID118667742
Molecular FormulaC14H24O4S
Molecular Weight288.41 g/mol
Exact Mass288.14
IUPAC Name[(3R,3aR,6aS)-6-butylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate
SMILESCCCCSC1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCC
InChIInChI=1S/C14H24O4S/c1-3-5-7-19-11-9-17-13-10(8-16-14(11)13)18-12(15)6-4-2/h10-11,13-14H,3-9H2,1-2H3/t10-,11?,13-,14-/m1/s1
InChIKeyIHQOGODSDIMBML-ADAFVFBTSA-N
XLogP2.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(3R,3aR,6aS)-6-butylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate?
The IUPAC name of [(3R,3aR,6aS)-6-butylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate (CID 118667742) is [(3R,3aR,6aS)-6-butylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate.
What is the SMILES notation for [(3R,3aR,6aS)-6-butylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate?
The canonical SMILES for [(3R,3aR,6aS)-6-butylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate is CCCCSC1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCC.
What is the InChIKey of [(3R,3aR,6aS)-6-butylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate?
The InChIKey is IHQOGODSDIMBML-ADAFVFBTSA-N. The full InChI is InChI=1S/C14H24O4S/c1-3-5-7-19-11-9-17-13-10(8-16-14(11)13)18-12(15)6-4-2/h10-11,13-14H,3-9H2,1-2H3/t10-,11?,13-,14-/m1/s1.
What are the key properties of [(3R,3aR,6aS)-6-butylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate?
[(3R,3aR,6aS)-6-butylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate has a molecular weight of 288.41 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6aS)-6-butylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate is sourced from PubChem (CID 118667742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).