(3R)-2,2,4,6,7-pentamethyl-3-[(4-methylpiperidin-1-yl)methyl]-3H-1-benzofuran-5-ol;hydrate;dihydrochloride

C20H35Cl2NO3 — CID 174392629

IUPAC(3R)-2,2,4,6,7-pentamethyl-3-[(4-methylpiperidin-1-yl)methyl]-3H-1-benzofuran-5-ol;hydrate;dihydrochloride
SMILESCc1c(C)c2c(c(C)c1O)[C@H](CN1CCC(C)CC1)C(C)(C)O2.Cl.Cl.O
InChIInChI=1S/C20H31NO2.2ClH.H2O/c1-12-7-9-21(10-8-12)11-16-17-15(4)18(22)13(2)14(3)19(17)23-20(16,5)6;;;/h12,16,22H,7-11H2,1-6H3;2*1H;1H2/t16-;;;/m0.../s1
InChIKeyIJGUACJQMCZIQQ-OKUPDQQSSA-N
MW408.41 g/mol
LogP4.32
Rot. Bonds2

About (3R)-2,2,4,6,7-pentamethyl-3-[(4-methylpiperidin-1-yl)methyl]-3H-1-benzofuran-5-ol;hydrate;dihydrochloride

(3R)-2,2,4,6,7-pentamethyl-3-[(4-methylpiperidin-1-yl)methyl]-3H-1-benzofuran-5-ol;hydrate;dihydrochloride (PubChem CID 174392629) has the molecular formula C20H35Cl2NO3 and a molecular weight of 408.41 g/mol. Its IUPAC name is (3R)-2,2,4,6,7-pentamethyl-3-[(4-methylpiperidin-1-yl)methyl]-3H-1-benzofuran-5-ol;hydrate;dihydrochloride.

Molecular Properties

Compound Name(3R)-2,2,4,6,7-pentamethyl-3-[(4-methylpiperidin-1-yl)methyl]-3H-1-benzofuran-5-ol;hydrate;dihydrochloride
PubChem CID174392629
Molecular FormulaC20H35Cl2NO3
Molecular Weight408.41 g/mol
Exact Mass407.20
IUPAC Name(3R)-2,2,4,6,7-pentamethyl-3-[(4-methylpiperidin-1-yl)methyl]-3H-1-benzofuran-5-ol;hydrate;dihydrochloride
SMILESCc1c(C)c2c(c(C)c1O)[C@H](CN1CCC(C)CC1)C(C)(C)O2.Cl.Cl.O
InChIInChI=1S/C20H31NO2.2ClH.H2O/c1-12-7-9-21(10-8-12)11-16-17-15(4)18(22)13(2)14(3)19(17)23-20(16,5)6;;;/h12,16,22H,7-11H2,1-6H3;2*1H;1H2/t16-;;;/m0.../s1
InChIKeyIJGUACJQMCZIQQ-OKUPDQQSSA-N
XLogP4.32
TPSA64.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-2,2,4,6,7-pentamethyl-3-[(4-methylpiperidin-1-yl)methyl]-3H-1-benzofuran-5-ol;hydrate;dihydrochloride?
The IUPAC name of (3R)-2,2,4,6,7-pentamethyl-3-[(4-methylpiperidin-1-yl)methyl]-3H-1-benzofuran-5-ol;hydrate;dihydrochloride (CID 174392629) is (3R)-2,2,4,6,7-pentamethyl-3-[(4-methylpiperidin-1-yl)methyl]-3H-1-benzofuran-5-ol;hydrate;dihydrochloride.
What is the SMILES notation for (3R)-2,2,4,6,7-pentamethyl-3-[(4-methylpiperidin-1-yl)methyl]-3H-1-benzofuran-5-ol;hydrate;dihydrochloride?
The canonical SMILES for (3R)-2,2,4,6,7-pentamethyl-3-[(4-methylpiperidin-1-yl)methyl]-3H-1-benzofuran-5-ol;hydrate;dihydrochloride is Cc1c(C)c2c(c(C)c1O)[C@H](CN1CCC(C)CC1)C(C)(C)O2.Cl.Cl.O.
What is the InChIKey of (3R)-2,2,4,6,7-pentamethyl-3-[(4-methylpiperidin-1-yl)methyl]-3H-1-benzofuran-5-ol;hydrate;dihydrochloride?
The InChIKey is IJGUACJQMCZIQQ-OKUPDQQSSA-N. The full InChI is InChI=1S/C20H31NO2.2ClH.H2O/c1-12-7-9-21(10-8-12)11-16-17-15(4)18(22)13(2)14(3)19(17)23-20(16,5)6;;;/h12,16,22H,7-11H2,1-6H3;2*1H;1H2/t16-;;;/m0.../s1.
What are the key properties of (3R)-2,2,4,6,7-pentamethyl-3-[(4-methylpiperidin-1-yl)methyl]-3H-1-benzofuran-5-ol;hydrate;dihydrochloride?
(3R)-2,2,4,6,7-pentamethyl-3-[(4-methylpiperidin-1-yl)methyl]-3H-1-benzofuran-5-ol;hydrate;dihydrochloride has a molecular weight of 408.41 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,2,4,6,7-pentamethyl-3-[(4-methylpiperidin-1-yl)methyl]-3H-1-benzofuran-5-ol;hydrate;dihydrochloride is sourced from PubChem (CID 174392629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).