[23-(hydroxymethyl)-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methanol

C38H60O6 — CID 11039363

IUPAC[23-(hydroxymethyl)-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methanol
SMILESOCC1COCCCCCCC#CC#CCCCCCCOCC(CO)OCCCCCCC#CC#CCCCCCCO1
InChIInChI=1S/C38H60O6/c39-33-37-35-41-29-25-21-17-13-9-5-1-2-6-10-14-18-22-26-30-42-36-38(34-40)44-32-28-24-20-16-12-8-4-3-7-11-15-19-23-27-31-43-37/h37-40H,9-36H2
InChIKeyBSJAJDRYOWNHAW-UHFFFAOYSA-N
MW612.89 g/mol
LogP6.60
Rot. Bonds2

About [23-(hydroxymethyl)-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methanol

[23-(hydroxymethyl)-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methanol (PubChem CID 11039363) has the molecular formula C38H60O6 and a molecular weight of 612.89 g/mol. Its IUPAC name is [23-(hydroxymethyl)-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methanol.

Molecular Properties

Compound Name[23-(hydroxymethyl)-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methanol
PubChem CID11039363
Molecular FormulaC38H60O6
Molecular Weight612.89 g/mol
Exact Mass612.44
IUPAC Name[23-(hydroxymethyl)-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methanol
SMILESOCC1COCCCCCCC#CC#CCCCCCCOCC(CO)OCCCCCCC#CC#CCCCCCCO1
InChIInChI=1S/C38H60O6/c39-33-37-35-41-29-25-21-17-13-9-5-1-2-6-10-14-18-22-26-30-42-36-38(34-40)44-32-28-24-20-16-12-8-4-3-7-11-15-19-23-27-31-43-37/h37-40H,9-36H2
InChIKeyBSJAJDRYOWNHAW-UHFFFAOYSA-N
XLogP6.60
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.89
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

oxane;oxolan-2-ylmethanol
CID 70368060
[23-[[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxymethyl]-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methyl 2-(trimethylazaniumyl)ethyl phosphate
CID 10865940
1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracosane;1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethanamine;1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethanol;1,4,7,10,13-pentaoxa-16-azacyclooctadecane;1,4,7,10,13-pentaoxacyclopentadec-2-ylmethanamine;1,4,7,10,13-pentaoxacyclopentadec-2-ylmethanol;1,4,10,13-tetraoxa-7-azacyclooctadecane;1,4,7,10-tetraoxa-13-azacyclopentadecane;1,4,7,10-tetraoxacyclododec-2-ylmethanol
CID 161238811
[(2S)-oxan-2-yl]methanol
CID 6950811
[(2R,7R,11R,15S,19S,22S,26S,30R,34R,38R,43R,47R,51S,55S,58R,62S,66R,70R)-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol
CID 162968158
1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethanol;4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosan-5-ylmethanol;1,4,7,10,13-pentaoxacyclopentadec-2-ylmethanol
CID 159067318
4-(1,4-dioxan-2-yl)butan-1-ol
CID 19815830
oxolan-2-ylmethanol;hydrochloride
CID 155166529
hydron;oxolan-2-ylmethanol
CID 174439667
methylcyclohexane;oxan-2-ylmethanol
CID 143263270
ethanol;oxan-2-ylmethanol
CID 66900182
ethane;[(2S)-oxan-2-yl]methanol;hydrate
CID 168916263

Frequently Asked Questions

What is the IUPAC name of [23-(hydroxymethyl)-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methanol?
The IUPAC name of [23-(hydroxymethyl)-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methanol (CID 11039363) is [23-(hydroxymethyl)-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methanol.
What is the SMILES notation for [23-(hydroxymethyl)-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methanol?
The canonical SMILES for [23-(hydroxymethyl)-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methanol is OCC1COCCCCCCC#CC#CCCCCCCOCC(CO)OCCCCCCC#CC#CCCCCCCO1.
What is the InChIKey of [23-(hydroxymethyl)-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methanol?
The InChIKey is BSJAJDRYOWNHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60O6/c39-33-37-35-41-29-25-21-17-13-9-5-1-2-6-10-14-18-22-26-30-42-36-38(34-40)44-32-28-24-20-16-12-8-4-3-7-11-15-19-23-27-31-43-37/h37-40H,9-36H2.
What are the key properties of [23-(hydroxymethyl)-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methanol?
[23-(hydroxymethyl)-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methanol has a molecular weight of 612.89 g/mol, XLogP of 6.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [23-(hydroxymethyl)-1,4,21,24-tetraoxacyclotetraconta-11,13,31,33-tetrayn-2-yl]methanol is sourced from PubChem (CID 11039363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).