1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-4-ol

C18H25NO4 — CID 66726918

IUPAC1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-4-ol
SMILESCC1(CO)CN(C(C2=CC=CCC2)C2=COC=CO2)CCC1O
InChIInChI=1S/C18H25NO4/c1-18(13-20)12-19(8-7-16(18)21)17(14-5-3-2-4-6-14)15-11-22-9-10-23-15/h2-3,5,9-11,16-17,20-21H,4,6-8,12-13H2,1H3
InChIKeyAPFYUSUTRZLXAU-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.06
Rot. Bonds4

About 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-4-ol

1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-4-ol (PubChem CID 66726918) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-4-ol
PubChem CID66726918
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-4-ol
SMILESCC1(CO)CN(C(C2=CC=CCC2)C2=COC=CO2)CCC1O
InChIInChI=1S/C18H25NO4/c1-18(13-20)12-19(8-7-16(18)21)17(14-5-3-2-4-6-14)15-11-22-9-10-23-15/h2-3,5,9-11,16-17,20-21H,4,6-8,12-13H2,1H3
InChIKeyAPFYUSUTRZLXAU-UHFFFAOYSA-N
XLogP2.06
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-4-ol?
The IUPAC name of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-4-ol (CID 66726918) is 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-4-ol.
What is the SMILES notation for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-4-ol?
The canonical SMILES for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-4-ol is CC1(CO)CN(C(C2=CC=CCC2)C2=COC=CO2)CCC1O.
What is the InChIKey of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-4-ol?
The InChIKey is APFYUSUTRZLXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(13-20)12-19(8-7-16(18)21)17(14-5-3-2-4-6-14)15-11-22-9-10-23-15/h2-3,5,9-11,16-17,20-21H,4,6-8,12-13H2,1H3.
What are the key properties of 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-4-ol?
1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-4-ol has a molecular weight of 319.40 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-(hydroxymethyl)-3-methylpiperidin-4-ol is sourced from PubChem (CID 66726918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).