1-[[2,3,5,6-tetrakis[1-(2-sulfanylpropanoyloxy)ethoxy]oxan-4-yl]methoxy]ethyl 2-sulfanylpropanoate

C31H52O16S5 — CID 58307850

IUPAC1-[[2,3,5,6-tetrakis[1-(2-sulfanylpropanoyloxy)ethoxy]oxan-4-yl]methoxy]ethyl 2-sulfanylpropanoate
SMILESCC(OCC1C(OC(C)OC(=O)C(C)S)C(OC(C)OC(=O)C(C)S)OC(OC(C)OC(=O)C(C)S)C1OC(C)OC(=O)C(C)S)OC(=O)C(C)S
InChIInChI=1S/C31H52O16S5/c1-12(48)25(32)40-17(6)37-11-22-23(38-18(7)41-26(33)13(2)49)30(45-20(9)43-28(35)15(4)51)47-31(46-21(10)44-29(36)16(5)52)24(22)39-19(8)42-27(34)14(3)50/h12-24,30-31,48-52H,11H2,1-10H3
InChIKeyZUPRVMCHYIAVGG-UHFFFAOYSA-N
MW841.08 g/mol
LogP3.14
Rot. Bonds21

About 1-[[2,3,5,6-tetrakis[1-(2-sulfanylpropanoyloxy)ethoxy]oxan-4-yl]methoxy]ethyl 2-sulfanylpropanoate

1-[[2,3,5,6-tetrakis[1-(2-sulfanylpropanoyloxy)ethoxy]oxan-4-yl]methoxy]ethyl 2-sulfanylpropanoate (PubChem CID 58307850) has the molecular formula C31H52O16S5 and a molecular weight of 841.08 g/mol. Its IUPAC name is 1-[[2,3,5,6-tetrakis[1-(2-sulfanylpropanoyloxy)ethoxy]oxan-4-yl]methoxy]ethyl 2-sulfanylpropanoate.

Molecular Properties

Compound Name1-[[2,3,5,6-tetrakis[1-(2-sulfanylpropanoyloxy)ethoxy]oxan-4-yl]methoxy]ethyl 2-sulfanylpropanoate
PubChem CID58307850
Molecular FormulaC31H52O16S5
Molecular Weight841.08 g/mol
Exact Mass840.19
IUPAC Name1-[[2,3,5,6-tetrakis[1-(2-sulfanylpropanoyloxy)ethoxy]oxan-4-yl]methoxy]ethyl 2-sulfanylpropanoate
SMILESCC(OCC1C(OC(C)OC(=O)C(C)S)C(OC(C)OC(=O)C(C)S)OC(OC(C)OC(=O)C(C)S)C1OC(C)OC(=O)C(C)S)OC(=O)C(C)S
InChIInChI=1S/C31H52O16S5/c1-12(48)25(32)40-17(6)37-11-22-23(38-18(7)41-26(33)13(2)49)30(45-20(9)43-28(35)15(4)51)47-31(46-21(10)44-29(36)16(5)52)24(22)39-19(8)42-27(34)14(3)50/h12-24,30-31,48-52H,11H2,1-10H3
InChIKeyZUPRVMCHYIAVGG-UHFFFAOYSA-N
XLogP3.14
TPSA186.88 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.08
LogP ≤ 53.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,3,5,6-tetrakis[1-(2-sulfanylpropanoyloxy)ethoxy]oxan-4-yl]methoxy]ethyl 2-sulfanylpropanoate?
The IUPAC name of 1-[[2,3,5,6-tetrakis[1-(2-sulfanylpropanoyloxy)ethoxy]oxan-4-yl]methoxy]ethyl 2-sulfanylpropanoate (CID 58307850) is 1-[[2,3,5,6-tetrakis[1-(2-sulfanylpropanoyloxy)ethoxy]oxan-4-yl]methoxy]ethyl 2-sulfanylpropanoate.
What is the SMILES notation for 1-[[2,3,5,6-tetrakis[1-(2-sulfanylpropanoyloxy)ethoxy]oxan-4-yl]methoxy]ethyl 2-sulfanylpropanoate?
The canonical SMILES for 1-[[2,3,5,6-tetrakis[1-(2-sulfanylpropanoyloxy)ethoxy]oxan-4-yl]methoxy]ethyl 2-sulfanylpropanoate is CC(OCC1C(OC(C)OC(=O)C(C)S)C(OC(C)OC(=O)C(C)S)OC(OC(C)OC(=O)C(C)S)C1OC(C)OC(=O)C(C)S)OC(=O)C(C)S.
What is the InChIKey of 1-[[2,3,5,6-tetrakis[1-(2-sulfanylpropanoyloxy)ethoxy]oxan-4-yl]methoxy]ethyl 2-sulfanylpropanoate?
The InChIKey is ZUPRVMCHYIAVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O16S5/c1-12(48)25(32)40-17(6)37-11-22-23(38-18(7)41-26(33)13(2)49)30(45-20(9)43-28(35)15(4)51)47-31(46-21(10)44-29(36)16(5)52)24(22)39-19(8)42-27(34)14(3)50/h12-24,30-31,48-52H,11H2,1-10H3.
What are the key properties of 1-[[2,3,5,6-tetrakis[1-(2-sulfanylpropanoyloxy)ethoxy]oxan-4-yl]methoxy]ethyl 2-sulfanylpropanoate?
1-[[2,3,5,6-tetrakis[1-(2-sulfanylpropanoyloxy)ethoxy]oxan-4-yl]methoxy]ethyl 2-sulfanylpropanoate has a molecular weight of 841.08 g/mol, XLogP of 3.14, 21 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,3,5,6-tetrakis[1-(2-sulfanylpropanoyloxy)ethoxy]oxan-4-yl]methoxy]ethyl 2-sulfanylpropanoate is sourced from PubChem (CID 58307850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).