bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-sulfanylacetic acid);[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate

C39H76O28S10 — CID 173171267

About bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-sulfanylacetic acid);[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-sulfanylacetic acid);[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate (PubChem CID 173171267) has the molecular formula C39H76O28S10 and a molecular weight of 1313.68 g/mol. Its IUPAC name is bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-sulfanylacetic acid);[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate.

Molecular Properties

• Compound Name: bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-sulfanylacetic acid);[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
• PubChem CID: 173171267
• Molecular Formula: C39H76O28S10
• Molecular Weight: 1313.68 g/mol
• Exact Mass: 1312.17
• IUPAC Name: bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-sulfanylacetic acid);[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
• SMILES: O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS.O=C(O)CS.O=C(O)CS.O=C(O)CS.O=C(O)CS.O=C(O)CS.O=C(O)CS.OCC(CO)(CO)CO.OCC(CO)(CO)CO
• InChI: InChI=1S/C17H28O8S4.2C5H12O4.6C2H4O2S/c18-13(1-5-26)22-9-17(10-23-14(19)2-6-27,11-24-15(20)3-7-28)12-25-16(21)4-8-29;2*6-1-5(2-7,3-8)4-9;6*3-2(4)1-5/h26-29H,1-12H2;2*6-9H,1-4H2;6*5H,1H2,(H,3,4)
• InChIKey: XQXHUUNQFNVUHH-UHFFFAOYSA-N
• XLogP: -2.69
• TPSA: 490.84 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1313.68
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-sulfanylacetic acid);[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate?

The IUPAC name of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-sulfanylacetic acid);[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate (CID 173171267) is bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-sulfanylacetic acid);[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate.

What is the SMILES notation for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-sulfanylacetic acid);[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate?

The canonical SMILES for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-sulfanylacetic acid);[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate is O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS.O=C(O)CS.O=C(O)CS.O=C(O)CS.O=C(O)CS.O=C(O)CS.O=C(O)CS.OCC(CO)(CO)CO.OCC(CO)(CO)CO.

What is the InChIKey of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-sulfanylacetic acid);[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate?

The InChIKey is XQXHUUNQFNVUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O8S4.2C5H12O4.6C2H4O2S/c18-13(1-5-26)22-9-17(10-23-14(19)2-6-27,11-24-15(20)3-7-28)12-25-16(21)4-8-29;2*6-1-5(2-7,3-8)4-9;6*3-2(4)1-5/h26-29H,1-12H2;2*6-9H,1-4H2;6*5H,1H2,(H,3,4).

What are the key properties of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-sulfanylacetic acid);[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate?

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-sulfanylacetic acid);[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate has a molecular weight of 1313.68 g/mol, XLogP of -2.69, 30 rotatable bonds, 24 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-sulfanylacetic acid);[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate is sourced from PubChem (CID 173171267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).