3-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one

C11H16O4S2 — CID 135122004

IUPAC3-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one
SMILESCCCSSC1CC2OC(=O)C3CCOC23O1
InChIInChI=1S/C11H16O4S2/c1-2-5-16-17-9-6-8-11(15-9)7(3-4-13-11)10(12)14-8/h7-9H,2-6H2,1H3
InChIKeySTVMXAJNDWEUOJ-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.18
Rot. Bonds4

About 3-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one

3-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one (PubChem CID 135122004) has the molecular formula C11H16O4S2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one.

Molecular Properties

Compound Name3-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one
PubChem CID135122004
Molecular FormulaC11H16O4S2
Molecular Weight276.38 g/mol
Exact Mass276.05
IUPAC Name3-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one
SMILESCCCSSC1CC2OC(=O)C3CCOC23O1
InChIInChI=1S/C11H16O4S2/c1-2-5-16-17-9-6-8-11(15-9)7(3-4-13-11)10(12)14-8/h7-9H,2-6H2,1H3
InChIKeySTVMXAJNDWEUOJ-UHFFFAOYSA-N
XLogP2.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tetrahydro-2h-difuro[3,2-b:2',3'-c]furan-5(5ah)-one
CID 135121984
9-Ethyl-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 91013642
(1R,4S,5R,8S,9R,10R)-4,8-dihydroxy-9-methyl-10-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one
CID 177432516
(1R,4S,5R,8S,9S,10S)-4,8-dihydroxy-9-methyl-10-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one
CID 177589066
(1R,4S,5R,8S,9R,10S)-4,8-dihydroxy-9-methyl-10-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one
CID 177630462

Frequently Asked Questions

What is the IUPAC name of 3-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one?
The IUPAC name of 3-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one (CID 135122004) is 3-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one.
What is the SMILES notation for 3-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one?
The canonical SMILES for 3-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one is CCCSSC1CC2OC(=O)C3CCOC23O1.
What is the InChIKey of 3-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one?
The InChIKey is STVMXAJNDWEUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S2/c1-2-5-16-17-9-6-8-11(15-9)7(3-4-13-11)10(12)14-8/h7-9H,2-6H2,1H3.
What are the key properties of 3-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one?
3-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one has a molecular weight of 276.38 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one is sourced from PubChem (CID 135122004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).