1-(hexadecylamino)-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

C31H59NO7 — CID 516655

IUPAC1-(hexadecylamino)-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
SMILESCCCCCCCCCCCCCCCCNCC(O)COCC1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C31H59NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-21-24(33)22-34-23-25-26-27(37-30(2,3)36-26)28-29(35-25)39-31(4,5)38-28/h24-29,32-33H,6-23H2,1-5H3/t24?,25?,26-,27-,28+,29+/m0/s1
InChIKeyUHNXDCFIRUWHMZ-VBJKPFQRSA-N
MW557.81 g/mol
LogP5.83
Rot. Bonds21

About 1-(hexadecylamino)-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-(hexadecylamino)-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 516655) has the molecular formula C31H59NO7 and a molecular weight of 557.81 g/mol. Its IUPAC name is 1-(hexadecylamino)-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-(hexadecylamino)-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 CID516655
Molecular FormulaC31H59NO7
Molecular Weight557.81 g/mol
Exact Mass557.43
IUPAC Name1-(hexadecylamino)-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
SMILESCCCCCCCCCCCCCCCCNCC(O)COCC1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C31H59NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-21-24(33)22-34-23-25-26-27(37-30(2,3)36-26)28-29(35-25)39-31(4,5)38-28/h24-29,32-33H,6-23H2,1-5H3/t24?,25?,26-,27-,28+,29+/m0/s1
InChIKeyUHNXDCFIRUWHMZ-VBJKPFQRSA-N
XLogP5.83
TPSA87.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.81
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(hexadecylamino)-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-(hexadecylamino)-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-(hexadecylamino)-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 516655) is 1-(hexadecylamino)-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-(hexadecylamino)-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-(hexadecylamino)-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 CCCCCCCCCCCCCCCCNCC(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-(hexadecylamino)-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 UHNXDCFIRUWHMZ-VBJKPFQRSA-N. The full InChI is InChI=1S/C31H59NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-21-24(33)22-34-23-25-26-27(37-30(2,3)36-26)28-29(35-25)39-31(4,5)38-28/h24-29,32-33H,6-23H2,1-5H3/t24?,25?,26-,27-,28+,29+/m0/s1.
What are the key properties of 1-(hexadecylamino)-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-(hexadecylamino)-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 557.81 g/mol, XLogP of 5.83, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hexadecylamino)-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 516655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).