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

C27H51NO7 — CID 516654

IUPAC1-(dodecylamino)-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol
SMILESCCCCCCCCCCCCNCC(O)COCC1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C27H51NO7/c1-6-7-8-9-10-11-12-13-14-15-16-28-17-20(29)18-30-19-21-22-23(33-26(2,3)32-22)24-25(31-21)35-27(4,5)34-24/h20-25,28-29H,6-19H2,1-5H3/t20?,21?,22-,23-,24+,25+/m0/s1
InChIKeyHMGJYDZRFKTJNT-KSMJQTSNSA-N
MW501.71 g/mol
LogP4.27
Rot. Bonds17

About 1-(dodecylamino)-3-[[(1S,2R,6R,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-(dodecylamino)-3-[[(1S,2R,6R,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 516654) has the molecular formula C27H51NO7 and a molecular weight of 501.71 g/mol. Its IUPAC name is 1-(dodecylamino)-3-[[(1S,2R,6R,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-(dodecylamino)-3-[[(1S,2R,6R,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 CID516654
Molecular FormulaC27H51NO7
Molecular Weight501.71 g/mol
Exact Mass501.37
IUPAC Name1-(dodecylamino)-3-[[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol
SMILESCCCCCCCCCCCCNCC(O)COCC1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C27H51NO7/c1-6-7-8-9-10-11-12-13-14-15-16-28-17-20(29)18-30-19-21-22-23(33-26(2,3)32-22)24-25(31-21)35-27(4,5)34-24/h20-25,28-29H,6-19H2,1-5H3/t20?,21?,22-,23-,24+,25+/m0/s1
InChIKeyHMGJYDZRFKTJNT-KSMJQTSNSA-N
XLogP4.27
TPSA87.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.71
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(dodecylamino)-3-[[(1S,2R,6R,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-(dodecylamino)-3-[[(1S,2R,6R,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-(dodecylamino)-3-[[(1S,2R,6R,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 516654) is 1-(dodecylamino)-3-[[(1S,2R,6R,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-(dodecylamino)-3-[[(1S,2R,6R,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-(dodecylamino)-3-[[(1S,2R,6R,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 CCCCCCCCCCCCNCC(O)COCC1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of 1-(dodecylamino)-3-[[(1S,2R,6R,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 HMGJYDZRFKTJNT-KSMJQTSNSA-N. The full InChI is InChI=1S/C27H51NO7/c1-6-7-8-9-10-11-12-13-14-15-16-28-17-20(29)18-30-19-21-22-23(33-26(2,3)32-22)24-25(31-21)35-27(4,5)34-24/h20-25,28-29H,6-19H2,1-5H3/t20?,21?,22-,23-,24+,25+/m0/s1.
What are the key properties of 1-(dodecylamino)-3-[[(1S,2R,6R,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-(dodecylamino)-3-[[(1S,2R,6R,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 501.71 g/mol, XLogP of 4.27, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dodecylamino)-3-[[(1S,2R,6R,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 516654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).