1-[2-hydroxyethyl(tetradecyl)amino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol

C31H59NO8 — CID 102361000

IUPAC1-[2-hydroxyethyl(tetradecyl)amino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol
SMILESCCCCCCCCCCCCCCN(CCO)CC(O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C31H59NO8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-32(19-20-33)21-24(34)22-35-23-25-26-27(38-30(2,3)37-26)28-29(36-25)40-31(4,5)39-28/h24-29,33-34H,6-23H2,1-5H3/t24?,25-,26+,27+,28-,29-/m1/s1
InChIKeyLPFQMCDPJSXHTN-WJVGVHMDSA-N
MW573.81 g/mol
LogP4.76
Rot. Bonds21

About 1-[2-hydroxyethyl(tetradecyl)amino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol

1-[2-hydroxyethyl(tetradecyl)amino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol (PubChem CID 102361000) has the molecular formula C31H59NO8 and a molecular weight of 573.81 g/mol. Its IUPAC name is 1-[2-hydroxyethyl(tetradecyl)amino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol.

Molecular Properties

Compound Name1-[2-hydroxyethyl(tetradecyl)amino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol
PubChem CID102361000
Molecular FormulaC31H59NO8
Molecular Weight573.81 g/mol
Exact Mass573.42
IUPAC Name1-[2-hydroxyethyl(tetradecyl)amino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol
SMILESCCCCCCCCCCCCCCN(CCO)CC(O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C31H59NO8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-32(19-20-33)21-24(34)22-35-23-25-26-27(38-30(2,3)37-26)28-29(36-25)40-31(4,5)39-28/h24-29,33-34H,6-23H2,1-5H3/t24?,25-,26+,27+,28-,29-/m1/s1
InChIKeyLPFQMCDPJSXHTN-WJVGVHMDSA-N
XLogP4.76
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.81
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-hydroxyethyl(tetradecyl)amino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxyethyl(tetradecyl)amino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol?
The IUPAC name of 1-[2-hydroxyethyl(tetradecyl)amino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol (CID 102361000) is 1-[2-hydroxyethyl(tetradecyl)amino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol.
What is the SMILES notation for 1-[2-hydroxyethyl(tetradecyl)amino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol?
The canonical SMILES for 1-[2-hydroxyethyl(tetradecyl)amino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol is CCCCCCCCCCCCCCN(CCO)CC(O)COC[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 1-[2-hydroxyethyl(tetradecyl)amino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol?
The InChIKey is LPFQMCDPJSXHTN-WJVGVHMDSA-N. The full InChI is InChI=1S/C31H59NO8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-32(19-20-33)21-24(34)22-35-23-25-26-27(38-30(2,3)37-26)28-29(36-25)40-31(4,5)39-28/h24-29,33-34H,6-23H2,1-5H3/t24?,25-,26+,27+,28-,29-/m1/s1.
What are the key properties of 1-[2-hydroxyethyl(tetradecyl)amino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol?
1-[2-hydroxyethyl(tetradecyl)amino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol has a molecular weight of 573.81 g/mol, XLogP of 4.76, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxyethyl(tetradecyl)amino]-3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol is sourced from PubChem (CID 102361000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).