[24-(hydroxymethyl)-12,24-bis(3-sulfanylpropoxymethyl)-1,10,14,22-tetraoxa-5,6,18-trithiacyclopentacos-12-yl]methanol

C28H56O8S5 — CID 90142503

IUPAC[24-(hydroxymethyl)-12,24-bis(3-sulfanylpropoxymethyl)-1,10,14,22-tetraoxa-5,6,18-trithiacyclopentacos-12-yl]methanol
SMILESOCC1(COCCCS)COCCCSCCCOCC(CO)(COCCCS)COCCCSSCCCOC1
InChIInChI=1S/C28H56O8S5/c29-19-27(21-31-7-1-13-37)23-33-9-3-15-39-16-4-10-34-24-28(20-30,22-32-8-2-14-38)26-36-12-6-18-41-40-17-5-11-35-25-27/h29-30,37-38H,1-26H2
InChIKeyUHCSQZNSTIZSAL-UHFFFAOYSA-N
MW681.08 g/mol
LogP4.37
Rot. Bonds12

About [24-(hydroxymethyl)-12,24-bis(3-sulfanylpropoxymethyl)-1,10,14,22-tetraoxa-5,6,18-trithiacyclopentacos-12-yl]methanol

[24-(hydroxymethyl)-12,24-bis(3-sulfanylpropoxymethyl)-1,10,14,22-tetraoxa-5,6,18-trithiacyclopentacos-12-yl]methanol (PubChem CID 90142503) has the molecular formula C28H56O8S5 and a molecular weight of 681.08 g/mol. Its IUPAC name is [24-(hydroxymethyl)-12,24-bis(3-sulfanylpropoxymethyl)-1,10,14,22-tetraoxa-5,6,18-trithiacyclopentacos-12-yl]methanol.

Molecular Properties

Compound Name[24-(hydroxymethyl)-12,24-bis(3-sulfanylpropoxymethyl)-1,10,14,22-tetraoxa-5,6,18-trithiacyclopentacos-12-yl]methanol
PubChem CID90142503
Molecular FormulaC28H56O8S5
Molecular Weight681.08 g/mol
Exact Mass680.26
IUPAC Name[24-(hydroxymethyl)-12,24-bis(3-sulfanylpropoxymethyl)-1,10,14,22-tetraoxa-5,6,18-trithiacyclopentacos-12-yl]methanol
SMILESOCC1(COCCCS)COCCCSCCCOCC(CO)(COCCCS)COCCCSSCCCOC1
InChIInChI=1S/C28H56O8S5/c29-19-27(21-31-7-1-13-37)23-33-9-3-15-39-16-4-10-34-24-28(20-30,22-32-8-2-14-38)26-36-12-6-18-41-40-17-5-11-35-25-27/h29-30,37-38H,1-26H2
InChIKeyUHCSQZNSTIZSAL-UHFFFAOYSA-N
XLogP4.37
TPSA95.84 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.08
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [24-(hydroxymethyl)-12,24-bis(3-sulfanylpropoxymethyl)-1,10,14,22-tetraoxa-5,6,18-trithiacyclopentacos-12-yl]methanol?
The IUPAC name of [24-(hydroxymethyl)-12,24-bis(3-sulfanylpropoxymethyl)-1,10,14,22-tetraoxa-5,6,18-trithiacyclopentacos-12-yl]methanol (CID 90142503) is [24-(hydroxymethyl)-12,24-bis(3-sulfanylpropoxymethyl)-1,10,14,22-tetraoxa-5,6,18-trithiacyclopentacos-12-yl]methanol.
What is the SMILES notation for [24-(hydroxymethyl)-12,24-bis(3-sulfanylpropoxymethyl)-1,10,14,22-tetraoxa-5,6,18-trithiacyclopentacos-12-yl]methanol?
The canonical SMILES for [24-(hydroxymethyl)-12,24-bis(3-sulfanylpropoxymethyl)-1,10,14,22-tetraoxa-5,6,18-trithiacyclopentacos-12-yl]methanol is OCC1(COCCCS)COCCCSCCCOCC(CO)(COCCCS)COCCCSSCCCOC1.
What is the InChIKey of [24-(hydroxymethyl)-12,24-bis(3-sulfanylpropoxymethyl)-1,10,14,22-tetraoxa-5,6,18-trithiacyclopentacos-12-yl]methanol?
The InChIKey is UHCSQZNSTIZSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O8S5/c29-19-27(21-31-7-1-13-37)23-33-9-3-15-39-16-4-10-34-24-28(20-30,22-32-8-2-14-38)26-36-12-6-18-41-40-17-5-11-35-25-27/h29-30,37-38H,1-26H2.
What are the key properties of [24-(hydroxymethyl)-12,24-bis(3-sulfanylpropoxymethyl)-1,10,14,22-tetraoxa-5,6,18-trithiacyclopentacos-12-yl]methanol?
[24-(hydroxymethyl)-12,24-bis(3-sulfanylpropoxymethyl)-1,10,14,22-tetraoxa-5,6,18-trithiacyclopentacos-12-yl]methanol has a molecular weight of 681.08 g/mol, XLogP of 4.37, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [24-(hydroxymethyl)-12,24-bis(3-sulfanylpropoxymethyl)-1,10,14,22-tetraoxa-5,6,18-trithiacyclopentacos-12-yl]methanol is sourced from PubChem (CID 90142503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).