(2-oxooxolan-3-yl) 3-[[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]disulfanyl]propanoate

C14H18O8S2 — CID 138519908

IUPAC(2-oxooxolan-3-yl) 3-[[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]disulfanyl]propanoate
SMILESO=C(CCSSCCC(=O)OC1CCOC1=O)OC1CCOC1=O
InChIInChI=1S/C14H18O8S2/c15-11(21-9-1-5-19-13(9)17)3-7-23-24-8-4-12(16)22-10-2-6-20-14(10)18/h9-10H,1-8H2
InChIKeyCAQCZMAPIQHDQW-UHFFFAOYSA-N
MW378.42 g/mol
LogP0.87
Rot. Bonds9

About (2-oxooxolan-3-yl) 3-[[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]disulfanyl]propanoate

(2-oxooxolan-3-yl) 3-[[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]disulfanyl]propanoate (PubChem CID 138519908) has the molecular formula C14H18O8S2 and a molecular weight of 378.42 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 3-[[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]disulfanyl]propanoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 3-[[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]disulfanyl]propanoate
PubChem CID138519908
Molecular FormulaC14H18O8S2
Molecular Weight378.42 g/mol
Exact Mass378.04
IUPAC Name(2-oxooxolan-3-yl) 3-[[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]disulfanyl]propanoate
SMILESO=C(CCSSCCC(=O)OC1CCOC1=O)OC1CCOC1=O
InChIInChI=1S/C14H18O8S2/c15-11(21-9-1-5-19-13(9)17)3-7-23-24-8-4-12(16)22-10-2-6-20-14(10)18/h9-10H,1-8H2
InChIKeyCAQCZMAPIQHDQW-UHFFFAOYSA-N
XLogP0.87
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 3-[[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]disulfanyl]propanoate?
The IUPAC name of (2-oxooxolan-3-yl) 3-[[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]disulfanyl]propanoate (CID 138519908) is (2-oxooxolan-3-yl) 3-[[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]disulfanyl]propanoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 3-[[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]disulfanyl]propanoate?
The canonical SMILES for (2-oxooxolan-3-yl) 3-[[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]disulfanyl]propanoate is O=C(CCSSCCC(=O)OC1CCOC1=O)OC1CCOC1=O.
What is the InChIKey of (2-oxooxolan-3-yl) 3-[[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]disulfanyl]propanoate?
The InChIKey is CAQCZMAPIQHDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O8S2/c15-11(21-9-1-5-19-13(9)17)3-7-23-24-8-4-12(16)22-10-2-6-20-14(10)18/h9-10H,1-8H2.
What are the key properties of (2-oxooxolan-3-yl) 3-[[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]disulfanyl]propanoate?
(2-oxooxolan-3-yl) 3-[[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]disulfanyl]propanoate has a molecular weight of 378.42 g/mol, XLogP of 0.87, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 3-[[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl]disulfanyl]propanoate is sourced from PubChem (CID 138519908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).