(1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-amino-11-(oxan-2-yloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-11-(oxan-2-yloxy)undecan-1-amine

C40H76N2O6 — CID 101011145

IUPAC(1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-amino-11-(oxan-2-yloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-11-(oxan-2-yloxy)undecan-1-amine
SMILESN[C@H](CCCCCCCCCCOC1CCCCO1)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](N)CCCCCCCCCCOC3CCCCO3)O2)O1
InChIInChI=1S/C40H76N2O6/c41-33(21-13-9-5-1-3-7-11-17-29-43-39-23-15-19-31-45-39)35-25-27-37(47-35)38-28-26-36(48-38)34(42)22-14-10-6-2-4-8-12-18-30-44-40-24-16-20-32-46-40/h33-40H,1-32,41-42H2/t33-,34-,35-,36-,37-,38-,39?,40?/m1/s1
InChIKeyDLARBWGBKHKUMX-XIRJABQDSA-N
MW681.06 g/mol
LogP8.84
Rot. Bonds27

About (1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-amino-11-(oxan-2-yloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-11-(oxan-2-yloxy)undecan-1-amine

(1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-amino-11-(oxan-2-yloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-11-(oxan-2-yloxy)undecan-1-amine (PubChem CID 101011145) has the molecular formula C40H76N2O6 and a molecular weight of 681.06 g/mol. Its IUPAC name is (1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-amino-11-(oxan-2-yloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-11-(oxan-2-yloxy)undecan-1-amine.

Molecular Properties

Compound Name(1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-amino-11-(oxan-2-yloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-11-(oxan-2-yloxy)undecan-1-amine
PubChem CID101011145
Molecular FormulaC40H76N2O6
Molecular Weight681.06 g/mol
Exact Mass680.57
IUPAC Name(1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-amino-11-(oxan-2-yloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-11-(oxan-2-yloxy)undecan-1-amine
SMILESN[C@H](CCCCCCCCCCOC1CCCCO1)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](N)CCCCCCCCCCOC3CCCCO3)O2)O1
InChIInChI=1S/C40H76N2O6/c41-33(21-13-9-5-1-3-7-11-17-29-43-39-23-15-19-31-45-39)35-25-27-37(47-35)38-28-26-36(48-38)34(42)22-14-10-6-2-4-8-12-18-30-44-40-24-16-20-32-46-40/h33-40H,1-32,41-42H2/t33-,34-,35-,36-,37-,38-,39?,40?/m1/s1
InChIKeyDLARBWGBKHKUMX-XIRJABQDSA-N
XLogP8.84
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.06
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-amino-11-(oxan-2-yloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-11-(oxan-2-yloxy)undecan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

2-(6-methylheptoxy)oxane
CID 139685112
18-(oxan-2-yloxy)octadecylphosphanium iodide
CID 157231904
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
12-(oxan-2-yloxy)dodecan-1-amine
CID 170028710
2-amino-6-(oxan-2-yloxy)hexanoic acid
CID 146471509
2-(12-bromododecoxy)oxane
CID 11078592
2-[(15S)-15-methylpentacosoxy]oxane
CID 71379039
(3S)-8-(oxan-2-yloxy)octane-1,3-diol
CID 11831727
2-[4-(oxan-2-yloxy)butyl]propanediamide
CID 67822555
2-(18-iodooctadecoxy)oxane
CID 86124950
2-[10-(oxan-2-yloxy)dec-5-ynoxy]oxane
CID 86101996
2-(12-chlorododecoxy)oxane
CID 14014573

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-amino-11-(oxan-2-yloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-11-(oxan-2-yloxy)undecan-1-amine?
The IUPAC name of (1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-amino-11-(oxan-2-yloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-11-(oxan-2-yloxy)undecan-1-amine (CID 101011145) is (1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-amino-11-(oxan-2-yloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-11-(oxan-2-yloxy)undecan-1-amine.
What is the SMILES notation for (1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-amino-11-(oxan-2-yloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-11-(oxan-2-yloxy)undecan-1-amine?
The canonical SMILES for (1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-amino-11-(oxan-2-yloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-11-(oxan-2-yloxy)undecan-1-amine is N[C@H](CCCCCCCCCCOC1CCCCO1)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](N)CCCCCCCCCCOC3CCCCO3)O2)O1.
What is the InChIKey of (1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-amino-11-(oxan-2-yloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-11-(oxan-2-yloxy)undecan-1-amine?
The InChIKey is DLARBWGBKHKUMX-XIRJABQDSA-N. The full InChI is InChI=1S/C40H76N2O6/c41-33(21-13-9-5-1-3-7-11-17-29-43-39-23-15-19-31-45-39)35-25-27-37(47-35)38-28-26-36(48-38)34(42)22-14-10-6-2-4-8-12-18-30-44-40-24-16-20-32-46-40/h33-40H,1-32,41-42H2/t33-,34-,35-,36-,37-,38-,39?,40?/m1/s1.
What are the key properties of (1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-amino-11-(oxan-2-yloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-11-(oxan-2-yloxy)undecan-1-amine?
(1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-amino-11-(oxan-2-yloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-11-(oxan-2-yloxy)undecan-1-amine has a molecular weight of 681.06 g/mol, XLogP of 8.84, 27 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-amino-11-(oxan-2-yloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-11-(oxan-2-yloxy)undecan-1-amine is sourced from PubChem (CID 101011145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).