6-(2,4,5-trihydroxycyclohexyl)-1,3-benzodioxole-5-carboxamide

C14H17NO6 — CID 91117664

IUPAC6-(2,4,5-trihydroxycyclohexyl)-1,3-benzodioxole-5-carboxamide
SMILESNC(=O)c1cc2c(cc1C1CC(O)C(O)CC1O)OCO2
InChIInChI=1S/C14H17NO6/c15-14(19)8-3-13-12(20-5-21-13)2-6(8)7-1-10(17)11(18)4-9(7)16/h2-3,7,9-11,16-18H,1,4-5H2,(H2,15,19)
InChIKeyHINKMCZVQQLRGZ-UHFFFAOYSA-N
MW295.29 g/mol
LogP-0.53
Rot. Bonds2

About 6-(2,4,5-trihydroxycyclohexyl)-1,3-benzodioxole-5-carboxamide

6-(2,4,5-trihydroxycyclohexyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 91117664) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 6-(2,4,5-trihydroxycyclohexyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-(2,4,5-trihydroxycyclohexyl)-1,3-benzodioxole-5-carboxamide
PubChem CID91117664
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name6-(2,4,5-trihydroxycyclohexyl)-1,3-benzodioxole-5-carboxamide
SMILESNC(=O)c1cc2c(cc1C1CC(O)C(O)CC1O)OCO2
InChIInChI=1S/C14H17NO6/c15-14(19)8-3-13-12(20-5-21-13)2-6(8)7-1-10(17)11(18)4-9(7)16/h2-3,7,9-11,16-18H,1,4-5H2,(H2,15,19)
InChIKeyHINKMCZVQQLRGZ-UHFFFAOYSA-N
XLogP-0.53
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,2R,4S,5R)-2-(6-carbamoyl-1,3-benzodioxol-5-yl)-4,5-dihydroxycyclohexyl]methyl acetate
CID 70883333
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
6-(5-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-1,3-benzodioxole-5-carboxylic acid
CID 163016971
6-[(5S)-4,5-dihydroxy-2-(2-methylpropylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
CID 143932851
acetylene;N-(diaminomethylidene)-2-(6-methyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 146030162
6-[4,5-dihydroxy-2-(naphthalene-2-carbonylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
CID 143932841
6-(1-benzofuran-2-yl)-1,3-benzodioxole-5-carboxamide
CID 56708499
(6-amino-1,3-benzodioxol-5-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 103542769
1-(1,3-benzodioxol-5-yl)-2-(trifluoromethyl)pyrrole-3-carboxamide
CID 150045111
6-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-benzodioxole-5-carboxamide
CID 56883124
2,2,2-trifluoro-N-[(5S,7S)-7-hydroxy-6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-5-yl]acetamide
CID 1485435
6-amino-N-(1-cyclohexylethyl)-1,3-benzodioxole-5-carboxamide
CID 103543073

Frequently Asked Questions

What is the IUPAC name of 6-(2,4,5-trihydroxycyclohexyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-(2,4,5-trihydroxycyclohexyl)-1,3-benzodioxole-5-carboxamide (CID 91117664) is 6-(2,4,5-trihydroxycyclohexyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-(2,4,5-trihydroxycyclohexyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-(2,4,5-trihydroxycyclohexyl)-1,3-benzodioxole-5-carboxamide is NC(=O)c1cc2c(cc1C1CC(O)C(O)CC1O)OCO2.
What is the InChIKey of 6-(2,4,5-trihydroxycyclohexyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is HINKMCZVQQLRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c15-14(19)8-3-13-12(20-5-21-13)2-6(8)7-1-10(17)11(18)4-9(7)16/h2-3,7,9-11,16-18H,1,4-5H2,(H2,15,19).
What are the key properties of 6-(2,4,5-trihydroxycyclohexyl)-1,3-benzodioxole-5-carboxamide?
6-(2,4,5-trihydroxycyclohexyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 295.29 g/mol, XLogP of -0.53, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4,5-trihydroxycyclohexyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 91117664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).