[3-(hydroxymethyl)-9-octylsulfonyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methanol

C18H35NO6S — CID 102324781

IUPAC[3-(hydroxymethyl)-9-octylsulfonyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methanol
SMILESCCCCCCCCS(=O)(=O)N1CCC2(CC1)OCC(CO)(CO)CO2
InChIInChI=1S/C18H35NO6S/c1-2-3-4-5-6-7-12-26(22,23)19-10-8-18(9-11-19)24-15-17(13-20,14-21)16-25-18/h20-21H,2-16H2,1H3
InChIKeyOXDRAPGYTXSRTO-UHFFFAOYSA-N
MW393.55 g/mol
LogP1.49
Rot. Bonds10

About [3-(hydroxymethyl)-9-octylsulfonyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methanol

[3-(hydroxymethyl)-9-octylsulfonyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methanol (PubChem CID 102324781) has the molecular formula C18H35NO6S and a molecular weight of 393.55 g/mol. Its IUPAC name is [3-(hydroxymethyl)-9-octylsulfonyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methanol.

Molecular Properties

Compound Name[3-(hydroxymethyl)-9-octylsulfonyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methanol
PubChem CID102324781
Molecular FormulaC18H35NO6S
Molecular Weight393.55 g/mol
Exact Mass393.22
IUPAC Name[3-(hydroxymethyl)-9-octylsulfonyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methanol
SMILESCCCCCCCCS(=O)(=O)N1CCC2(CC1)OCC(CO)(CO)CO2
InChIInChI=1S/C18H35NO6S/c1-2-3-4-5-6-7-12-26(22,23)19-10-8-18(9-11-19)24-15-17(13-20,14-21)16-25-18/h20-21H,2-16H2,1H3
InChIKeyOXDRAPGYTXSRTO-UHFFFAOYSA-N
XLogP1.49
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-9-octylsulfonyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methanol?
The IUPAC name of [3-(hydroxymethyl)-9-octylsulfonyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methanol (CID 102324781) is [3-(hydroxymethyl)-9-octylsulfonyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methanol.
What is the SMILES notation for [3-(hydroxymethyl)-9-octylsulfonyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methanol?
The canonical SMILES for [3-(hydroxymethyl)-9-octylsulfonyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methanol is CCCCCCCCS(=O)(=O)N1CCC2(CC1)OCC(CO)(CO)CO2.
What is the InChIKey of [3-(hydroxymethyl)-9-octylsulfonyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methanol?
The InChIKey is OXDRAPGYTXSRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO6S/c1-2-3-4-5-6-7-12-26(22,23)19-10-8-18(9-11-19)24-15-17(13-20,14-21)16-25-18/h20-21H,2-16H2,1H3.
What are the key properties of [3-(hydroxymethyl)-9-octylsulfonyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methanol?
[3-(hydroxymethyl)-9-octylsulfonyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methanol has a molecular weight of 393.55 g/mol, XLogP of 1.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-9-octylsulfonyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methanol is sourced from PubChem (CID 102324781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).