2-[dodecyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]ethanol

C26H49NO6 — CID 24810001

IUPAC2-[dodecyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]ethanol
SMILESCCCCCCCCCCCCN(CCO)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C26H49NO6/c1-6-7-8-9-10-11-12-13-14-15-16-27(17-18-28)19-20-21-22(31-25(2,3)30-21)23-24(29-20)33-26(4,5)32-23/h20-24,28H,6-19H2,1-5H3/t20-,21+,22+,23-,24-/m1/s1
InChIKeyPODYERAUEIVLNB-OYTPZHDJSA-N
MW471.68 g/mol
LogP4.60
Rot. Bonds15

About 2-[dodecyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]ethanol

2-[dodecyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]ethanol (PubChem CID 24810001) has the molecular formula C26H49NO6 and a molecular weight of 471.68 g/mol. Its IUPAC name is 2-[dodecyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]ethanol.

Molecular Properties

Compound Name2-[dodecyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]ethanol
PubChem CID24810001
Molecular FormulaC26H49NO6
Molecular Weight471.68 g/mol
Exact Mass471.36
IUPAC Name2-[dodecyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]ethanol
SMILESCCCCCCCCCCCCN(CCO)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C26H49NO6/c1-6-7-8-9-10-11-12-13-14-15-16-27(17-18-28)19-20-21-22(31-25(2,3)30-21)23-24(29-20)33-26(4,5)32-23/h20-24,28H,6-19H2,1-5H3/t20-,21+,22+,23-,24-/m1/s1
InChIKeyPODYERAUEIVLNB-OYTPZHDJSA-N
XLogP4.60
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.68
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[dodecyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[dodecyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]ethanol?
The IUPAC name of 2-[dodecyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]ethanol (CID 24810001) is 2-[dodecyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]ethanol.
What is the SMILES notation for 2-[dodecyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]ethanol?
The canonical SMILES for 2-[dodecyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]ethanol is CCCCCCCCCCCCN(CCO)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 2-[dodecyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]ethanol?
The InChIKey is PODYERAUEIVLNB-OYTPZHDJSA-N. The full InChI is InChI=1S/C26H49NO6/c1-6-7-8-9-10-11-12-13-14-15-16-27(17-18-28)19-20-21-22(31-25(2,3)30-21)23-24(29-20)33-26(4,5)32-23/h20-24,28H,6-19H2,1-5H3/t20-,21+,22+,23-,24-/m1/s1.
What are the key properties of 2-[dodecyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]ethanol?
2-[dodecyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]ethanol has a molecular weight of 471.68 g/mol, XLogP of 4.60, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dodecyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]ethanol is sourced from PubChem (CID 24810001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).