[(2S,6S)-5-oxo-1-[4-(trifluoromethoxy)phenyl]-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium dichloride

C28H42BCl2F3NO4- — CID 158812818

IUPAC[(2S,6S)-5-oxo-1-[4-(trifluoromethoxy)phenyl]-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium dichloride
SMILESCCCCC[C@H]([NH3+])C(=O)CC[C@@H](Cc1ccc(OC(F)(F)F)cc1)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1.[Cl-].[Cl-]
InChIInChI=1S/C28H41BF3NO4.2ClH/c1-5-6-7-8-22(33)23(34)14-11-20(15-18-9-12-21(13-10-18)35-28(30,31)32)29-36-25-17-19-16-24(26(19,2)3)27(25,4)37-29;;/h9-10,12-13,19-20,22,24-25H,5-8,11,14-17,33H2,1-4H3;2*1H/p-1/t19?,20-,22-,24?,25?,27+;;/m0../s1
InChIKeyQODBTTIIGARMQU-YLKBRCSXSA-M
MW595.36 g/mol
LogP-0.23
Rot. Bonds12

About [(2S,6S)-5-oxo-1-[4-(trifluoromethoxy)phenyl]-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium dichloride

[(2S,6S)-5-oxo-1-[4-(trifluoromethoxy)phenyl]-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium dichloride (PubChem CID 158812818) has the molecular formula C28H42BCl2F3NO4- and a molecular weight of 595.36 g/mol. Its IUPAC name is [(2S,6S)-5-oxo-1-[4-(trifluoromethoxy)phenyl]-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium dichloride.

Molecular Properties

Compound Name[(2S,6S)-5-oxo-1-[4-(trifluoromethoxy)phenyl]-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium dichloride
PubChem CID158812818
Molecular FormulaC28H42BCl2F3NO4-
Molecular Weight595.36 g/mol
Exact Mass594.25
IUPAC Name[(2S,6S)-5-oxo-1-[4-(trifluoromethoxy)phenyl]-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium dichloride
SMILESCCCCC[C@H]([NH3+])C(=O)CC[C@@H](Cc1ccc(OC(F)(F)F)cc1)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1.[Cl-].[Cl-]
InChIInChI=1S/C28H41BF3NO4.2ClH/c1-5-6-7-8-22(33)23(34)14-11-20(15-18-9-12-21(13-10-18)35-28(30,31)32)29-36-25-17-19-16-24(26(19,2)3)27(25,4)37-29;;/h9-10,12-13,19-20,22,24-25H,5-8,11,14-17,33H2,1-4H3;2*1H/p-1/t19?,20-,22-,24?,25?,27+;;/m0../s1
InChIKeyQODBTTIIGARMQU-YLKBRCSXSA-M
XLogP-0.23
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.36
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,6S)-5-oxo-1-[4-(trifluoromethoxy)phenyl]-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium dichloride with MolForge

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Related Compounds

[(2S,6S)-3-oxo-1,6-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]azanium
CID 162114296
(2R,3S,6S)-6-amino-3-methyl-1-phenyl-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-5-one
CID 146690208
[(2S)-6-amino-1-oxo-1-[[4-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]hexan-2-yl]azanium chloride
CID 86576285
[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]amino]propan-2-yl]amino]-3-pyridin-3-ylpropan-2-yl]azanium chloride
CID 86577587
butyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
CID 131749785
2-amino-6-(methylideneamino)-N-[3-phenyl-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]hexanamide
CID 163954983
2-amino-6-cyclopropyl-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-3-one
CID 159474852
[(2R)-1-[[(2S)-3-methyl-1-oxo-1-[[(R)-phenyl-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]butan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]azanium chloride
CID 86577216
(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine;3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine;bis(2,2,2-trifluoroacetic acid)
CID 164994905
1-methyl-3-[2-phenyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea;piperidine
CID 142596338
2-bromo-1-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]octan-3-ol
CID 10885076
(1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 11357526

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-5-oxo-1-[4-(trifluoromethoxy)phenyl]-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium dichloride?
The IUPAC name of [(2S,6S)-5-oxo-1-[4-(trifluoromethoxy)phenyl]-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium dichloride (CID 158812818) is [(2S,6S)-5-oxo-1-[4-(trifluoromethoxy)phenyl]-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium dichloride.
What is the SMILES notation for [(2S,6S)-5-oxo-1-[4-(trifluoromethoxy)phenyl]-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium dichloride?
The canonical SMILES for [(2S,6S)-5-oxo-1-[4-(trifluoromethoxy)phenyl]-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium dichloride is CCCCC[C@H]([NH3+])C(=O)CC[C@@H](Cc1ccc(OC(F)(F)F)cc1)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1.[Cl-].[Cl-].
What is the InChIKey of [(2S,6S)-5-oxo-1-[4-(trifluoromethoxy)phenyl]-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium dichloride?
The InChIKey is QODBTTIIGARMQU-YLKBRCSXSA-M. The full InChI is InChI=1S/C28H41BF3NO4.2ClH/c1-5-6-7-8-22(33)23(34)14-11-20(15-18-9-12-21(13-10-18)35-28(30,31)32)29-36-25-17-19-16-24(26(19,2)3)27(25,4)37-29;;/h9-10,12-13,19-20,22,24-25H,5-8,11,14-17,33H2,1-4H3;2*1H/p-1/t19?,20-,22-,24?,25?,27+;;/m0../s1.
What are the key properties of [(2S,6S)-5-oxo-1-[4-(trifluoromethoxy)phenyl]-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium dichloride?
[(2S,6S)-5-oxo-1-[4-(trifluoromethoxy)phenyl]-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium dichloride has a molecular weight of 595.36 g/mol, XLogP of -0.23, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-5-oxo-1-[4-(trifluoromethoxy)phenyl]-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium dichloride is sourced from PubChem (CID 158812818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).