2-[(1S,2R,4S,5S)-4-[2-(diethylamino)ethoxy]-5-methyl-2-bicyclo[3.1.0]hexanyl]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

C22H39NO9 — CID 3073845

IUPAC2-[(1S,2R,4S,5S)-4-[2-(diethylamino)ethoxy]-5-methyl-2-bicyclo[3.1.0]hexanyl]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCO[C@H]1C[C@@H](C(C)(C)O)[C@@H]2C[C@]12C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H31NO2.C6H8O7/c1-6-17(7-2)8-9-19-14-10-12(15(3,4)18)13-11-16(13,14)5;7-3(8)1-6(13,5(11)12)2-4(9)10/h12-14,18H,6-11H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t12-,13+,14+,16+;/m1./s1
InChIKeyIRWNLBOPLIXWGE-AFHKOZSWSA-N
MW461.55 g/mol
LogP1.28
Rot. Bonds12

About 2-[(1S,2R,4S,5S)-4-[2-(diethylamino)ethoxy]-5-methyl-2-bicyclo[3.1.0]hexanyl]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[(1S,2R,4S,5S)-4-[2-(diethylamino)ethoxy]-5-methyl-2-bicyclo[3.1.0]hexanyl]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 3073845) has the molecular formula C22H39NO9 and a molecular weight of 461.55 g/mol. Its IUPAC name is 2-[(1S,2R,4S,5S)-4-[2-(diethylamino)ethoxy]-5-methyl-2-bicyclo[3.1.0]hexanyl]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[(1S,2R,4S,5S)-4-[2-(diethylamino)ethoxy]-5-methyl-2-bicyclo[3.1.0]hexanyl]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID3073845
Molecular FormulaC22H39NO9
Molecular Weight461.55 g/mol
Exact Mass461.26
IUPAC Name2-[(1S,2R,4S,5S)-4-[2-(diethylamino)ethoxy]-5-methyl-2-bicyclo[3.1.0]hexanyl]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCO[C@H]1C[C@@H](C(C)(C)O)[C@@H]2C[C@]12C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H31NO2.C6H8O7/c1-6-17(7-2)8-9-19-14-10-12(15(3,4)18)13-11-16(13,14)5;7-3(8)1-6(13,5(11)12)2-4(9)10/h12-14,18H,6-11H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t12-,13+,14+,16+;/m1./s1
InChIKeyIRWNLBOPLIXWGE-AFHKOZSWSA-N
XLogP1.28
TPSA164.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 51.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[(1S,2R,4S,5S)-4-[2-(diethylamino)ethoxy]-5-methyl-2-bicyclo[3.1.0]hexanyl]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4S,5S)-4-[2-(diethylamino)ethoxy]-5-methyl-2-bicyclo[3.1.0]hexanyl]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[(1S,2R,4S,5S)-4-[2-(diethylamino)ethoxy]-5-methyl-2-bicyclo[3.1.0]hexanyl]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 3073845) is 2-[(1S,2R,4S,5S)-4-[2-(diethylamino)ethoxy]-5-methyl-2-bicyclo[3.1.0]hexanyl]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[(1S,2R,4S,5S)-4-[2-(diethylamino)ethoxy]-5-methyl-2-bicyclo[3.1.0]hexanyl]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[(1S,2R,4S,5S)-4-[2-(diethylamino)ethoxy]-5-methyl-2-bicyclo[3.1.0]hexanyl]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is CCN(CC)CCO[C@H]1C[C@@H](C(C)(C)O)[C@@H]2C[C@]12C.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(1S,2R,4S,5S)-4-[2-(diethylamino)ethoxy]-5-methyl-2-bicyclo[3.1.0]hexanyl]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is IRWNLBOPLIXWGE-AFHKOZSWSA-N. The full InChI is InChI=1S/C16H31NO2.C6H8O7/c1-6-17(7-2)8-9-19-14-10-12(15(3,4)18)13-11-16(13,14)5;7-3(8)1-6(13,5(11)12)2-4(9)10/h12-14,18H,6-11H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t12-,13+,14+,16+;/m1./s1.
What are the key properties of 2-[(1S,2R,4S,5S)-4-[2-(diethylamino)ethoxy]-5-methyl-2-bicyclo[3.1.0]hexanyl]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-[(1S,2R,4S,5S)-4-[2-(diethylamino)ethoxy]-5-methyl-2-bicyclo[3.1.0]hexanyl]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 461.55 g/mol, XLogP of 1.28, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4S,5S)-4-[2-(diethylamino)ethoxy]-5-methyl-2-bicyclo[3.1.0]hexanyl]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 3073845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).