6-[(5S)-4,5-dihydroxy-2-(2-methylpropylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide

C18H26N2O6 — CID 143932851

IUPAC6-[(5S)-4,5-dihydroxy-2-(2-methylpropylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CNC1CC(O)[C@@H](O)CC1c1cc2c(c(O)c1C(N)=O)OCO2
InChIInChI=1S/C18H26N2O6/c1-8(2)6-20-11-5-13(22)12(21)3-9(11)10-4-14-17(26-7-25-14)16(23)15(10)18(19)24/h4,8-9,11-13,20-23H,3,5-7H2,1-2H3,(H2,19,24)/t9?,11?,12-,13?/m0/s1
InChIKeyPGWGLUFALHYAOR-IULHORILSA-N
MW366.41 g/mol
LogP0.43
Rot. Bonds5

About 6-[(5S)-4,5-dihydroxy-2-(2-methylpropylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide

6-[(5S)-4,5-dihydroxy-2-(2-methylpropylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide (PubChem CID 143932851) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is 6-[(5S)-4,5-dihydroxy-2-(2-methylpropylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-[(5S)-4,5-dihydroxy-2-(2-methylpropylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
PubChem CID143932851
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name6-[(5S)-4,5-dihydroxy-2-(2-methylpropylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CNC1CC(O)[C@@H](O)CC1c1cc2c(c(O)c1C(N)=O)OCO2
InChIInChI=1S/C18H26N2O6/c1-8(2)6-20-11-5-13(22)12(21)3-9(11)10-4-14-17(26-7-25-14)16(23)15(10)18(19)24/h4,8-9,11-13,20-23H,3,5-7H2,1-2H3,(H2,19,24)/t9?,11?,12-,13?/m0/s1
InChIKeyPGWGLUFALHYAOR-IULHORILSA-N
XLogP0.43
TPSA134.27 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(5S)-4,5-dihydroxy-2-(2-methylpropylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-[(5S)-4,5-dihydroxy-2-(2-methylpropylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide (CID 143932851) is 6-[(5S)-4,5-dihydroxy-2-(2-methylpropylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-[(5S)-4,5-dihydroxy-2-(2-methylpropylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-[(5S)-4,5-dihydroxy-2-(2-methylpropylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide is CC(C)CNC1CC(O)[C@@H](O)CC1c1cc2c(c(O)c1C(N)=O)OCO2.
What is the InChIKey of 6-[(5S)-4,5-dihydroxy-2-(2-methylpropylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide?
The InChIKey is PGWGLUFALHYAOR-IULHORILSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-8(2)6-20-11-5-13(22)12(21)3-9(11)10-4-14-17(26-7-25-14)16(23)15(10)18(19)24/h4,8-9,11-13,20-23H,3,5-7H2,1-2H3,(H2,19,24)/t9?,11?,12-,13?/m0/s1.
What are the key properties of 6-[(5S)-4,5-dihydroxy-2-(2-methylpropylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide?
6-[(5S)-4,5-dihydroxy-2-(2-methylpropylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide has a molecular weight of 366.41 g/mol, XLogP of 0.43, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5S)-4,5-dihydroxy-2-(2-methylpropylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 143932851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).