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

C25H40O11S5 — CID 129159661

IUPACpentakis(3-sulfanylpropyl) oxane-2,3,4,5,6-pentacarboxylate
SMILESO=C(OCCCS)C1OC(C(=O)OCCCS)C(C(=O)OCCCS)C(C(=O)OCCCS)C1C(=O)OCCCS
InChIInChI=1S/C25H40O11S5/c26-21(31-6-1-11-37)16-17(22(27)32-7-2-12-38)19(24(29)34-9-4-14-40)36-20(25(30)35-10-5-15-41)18(16)23(28)33-8-3-13-39/h16-20,37-41H,1-15H2
InChIKeyYPTPRVJKDACMFB-UHFFFAOYSA-N
MW676.92 g/mol
LogP1.92
Rot. Bonds20

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

pentakis(3-sulfanylpropyl) oxane-2,3,4,5,6-pentacarboxylate (PubChem CID 129159661) has the molecular formula C25H40O11S5 and a molecular weight of 676.92 g/mol. Its IUPAC name is pentakis(3-sulfanylpropyl) oxane-2,3,4,5,6-pentacarboxylate.

Molecular Properties

Compound Namepentakis(3-sulfanylpropyl) oxane-2,3,4,5,6-pentacarboxylate
PubChem CID129159661
Molecular FormulaC25H40O11S5
Molecular Weight676.92 g/mol
Exact Mass676.12
IUPAC Namepentakis(3-sulfanylpropyl) oxane-2,3,4,5,6-pentacarboxylate
SMILESO=C(OCCCS)C1OC(C(=O)OCCCS)C(C(=O)OCCCS)C(C(=O)OCCCS)C1C(=O)OCCCS
InChIInChI=1S/C25H40O11S5/c26-21(31-6-1-11-37)16-17(22(27)32-7-2-12-38)19(24(29)34-9-4-14-40)36-20(25(30)35-10-5-15-41)18(16)23(28)33-8-3-13-39/h16-20,37-41H,1-15H2
InChIKeyYPTPRVJKDACMFB-UHFFFAOYSA-N
XLogP1.92
TPSA140.73 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.92
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentakis(3-sulfanylpropyl) oxane-2,3,4,5,6-pentacarboxylate?
The IUPAC name of pentakis(3-sulfanylpropyl) oxane-2,3,4,5,6-pentacarboxylate (CID 129159661) is pentakis(3-sulfanylpropyl) oxane-2,3,4,5,6-pentacarboxylate.
What is the SMILES notation for pentakis(3-sulfanylpropyl) oxane-2,3,4,5,6-pentacarboxylate?
The canonical SMILES for pentakis(3-sulfanylpropyl) oxane-2,3,4,5,6-pentacarboxylate is O=C(OCCCS)C1OC(C(=O)OCCCS)C(C(=O)OCCCS)C(C(=O)OCCCS)C1C(=O)OCCCS.
What is the InChIKey of pentakis(3-sulfanylpropyl) oxane-2,3,4,5,6-pentacarboxylate?
The InChIKey is YPTPRVJKDACMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O11S5/c26-21(31-6-1-11-37)16-17(22(27)32-7-2-12-38)19(24(29)34-9-4-14-40)36-20(25(30)35-10-5-15-41)18(16)23(28)33-8-3-13-39/h16-20,37-41H,1-15H2.
What are the key properties of pentakis(3-sulfanylpropyl) oxane-2,3,4,5,6-pentacarboxylate?
pentakis(3-sulfanylpropyl) oxane-2,3,4,5,6-pentacarboxylate has a molecular weight of 676.92 g/mol, XLogP of 1.92, 20 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(3-sulfanylpropyl) oxane-2,3,4,5,6-pentacarboxylate is sourced from PubChem (CID 129159661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).