pentakis(2-sulfanylethyl) oxane-2,3,4,5,6-pentacarboxylate

C20H30O11S5 — CID 121298985

IUPACpentakis(2-sulfanylethyl) oxane-2,3,4,5,6-pentacarboxylate
SMILESO=C(OCCS)C1OC(C(=O)OCCS)C(C(=O)OCCS)C(C(=O)OCCS)C1C(=O)OCCS
InChIInChI=1S/C20H30O11S5/c21-16(26-1-6-32)11-12(17(22)27-2-7-33)14(19(24)29-4-9-35)31-15(20(25)30-5-10-36)13(11)18(23)28-3-8-34/h11-15,32-36H,1-10H2
InChIKeyBNRRYFDCVBGHAO-UHFFFAOYSA-N
MW606.78 g/mol
LogP-0.03
Rot. Bonds15

About pentakis(2-sulfanylethyl) oxane-2,3,4,5,6-pentacarboxylate

pentakis(2-sulfanylethyl) oxane-2,3,4,5,6-pentacarboxylate (PubChem CID 121298985) has the molecular formula C20H30O11S5 and a molecular weight of 606.78 g/mol. Its IUPAC name is pentakis(2-sulfanylethyl) oxane-2,3,4,5,6-pentacarboxylate.

Molecular Properties

Compound Namepentakis(2-sulfanylethyl) oxane-2,3,4,5,6-pentacarboxylate
PubChem CID121298985
Molecular FormulaC20H30O11S5
Molecular Weight606.78 g/mol
Exact Mass606.04
IUPAC Namepentakis(2-sulfanylethyl) oxane-2,3,4,5,6-pentacarboxylate
SMILESO=C(OCCS)C1OC(C(=O)OCCS)C(C(=O)OCCS)C(C(=O)OCCS)C1C(=O)OCCS
InChIInChI=1S/C20H30O11S5/c21-16(26-1-6-32)11-12(17(22)27-2-7-33)14(19(24)29-4-9-35)31-15(20(25)30-5-10-36)13(11)18(23)28-3-8-34/h11-15,32-36H,1-10H2
InChIKeyBNRRYFDCVBGHAO-UHFFFAOYSA-N
XLogP-0.03
TPSA140.73 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.78
LogP ≤ 5-0.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentakis(2-sulfanylethyl) oxane-2,3,4,5,6-pentacarboxylate?
The IUPAC name of pentakis(2-sulfanylethyl) oxane-2,3,4,5,6-pentacarboxylate (CID 121298985) is pentakis(2-sulfanylethyl) oxane-2,3,4,5,6-pentacarboxylate.
What is the SMILES notation for pentakis(2-sulfanylethyl) oxane-2,3,4,5,6-pentacarboxylate?
The canonical SMILES for pentakis(2-sulfanylethyl) oxane-2,3,4,5,6-pentacarboxylate is O=C(OCCS)C1OC(C(=O)OCCS)C(C(=O)OCCS)C(C(=O)OCCS)C1C(=O)OCCS.
What is the InChIKey of pentakis(2-sulfanylethyl) oxane-2,3,4,5,6-pentacarboxylate?
The InChIKey is BNRRYFDCVBGHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O11S5/c21-16(26-1-6-32)11-12(17(22)27-2-7-33)14(19(24)29-4-9-35)31-15(20(25)30-5-10-36)13(11)18(23)28-3-8-34/h11-15,32-36H,1-10H2.
What are the key properties of pentakis(2-sulfanylethyl) oxane-2,3,4,5,6-pentacarboxylate?
pentakis(2-sulfanylethyl) oxane-2,3,4,5,6-pentacarboxylate has a molecular weight of 606.78 g/mol, XLogP of -0.03, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(2-sulfanylethyl) oxane-2,3,4,5,6-pentacarboxylate is sourced from PubChem (CID 121298985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).