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

C22H41BNO3+ — CID 162021262

IUPAC[(2R,3S,6S)-3-methyl-5-oxo-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium
SMILESCCCCC[C@H]([NH3+])C(=O)C[C@H](C)[C@@H](C)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIInChI=1S/C22H40BNO3/c1-7-8-9-10-17(24)18(25)11-14(2)15(3)23-26-20-13-16-12-19(21(16,4)5)22(20,6)27-23/h14-17,19-20H,7-13,24H2,1-6H3/p+1/t14-,15+,16?,17-,19?,20?,22+/m0/s1
InChIKeyYUTXSNFMALHPJL-FTGFGTABSA-O
MW378.39 g/mol
LogP3.89
Rot. Bonds9

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

[(2R,3S,6S)-3-methyl-5-oxo-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium (PubChem CID 162021262) has the molecular formula C22H41BNO3+ and a molecular weight of 378.39 g/mol. Its IUPAC name is [(2R,3S,6S)-3-methyl-5-oxo-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium.

Molecular Properties

Compound Name[(2R,3S,6S)-3-methyl-5-oxo-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium
PubChem CID162021262
Molecular FormulaC22H41BNO3+
Molecular Weight378.39 g/mol
Exact Mass378.32
IUPAC Name[(2R,3S,6S)-3-methyl-5-oxo-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium
SMILESCCCCC[C@H]([NH3+])C(=O)C[C@H](C)[C@@H](C)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIInChI=1S/C22H40BNO3/c1-7-8-9-10-17(24)18(25)11-14(2)15(3)23-26-20-13-16-12-19(21(16,4)5)22(20,6)27-23/h14-17,19-20H,7-13,24H2,1-6H3/p+1/t14-,15+,16?,17-,19?,20?,22+/m0/s1
InChIKeyYUTXSNFMALHPJL-FTGFGTABSA-O
XLogP3.89
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(3R)-2-butyl-5-methyl-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanamide
CID 162697778
[(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
(2S)-2-methyl-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]heptanamide
CID 160942730
(1R,2R)-2-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
CID 91667149
[(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
(1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 11357526
5-bromo-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-amine
CID 170836305
4-amino-4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol
CID 70266279
(1R)-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 58021886
1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 59093007
2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]butanamide;2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]propanamide
CID 169423755

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-methyl-5-oxo-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium?
The IUPAC name of [(2R,3S,6S)-3-methyl-5-oxo-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium (CID 162021262) is [(2R,3S,6S)-3-methyl-5-oxo-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium.
What is the SMILES notation for [(2R,3S,6S)-3-methyl-5-oxo-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium?
The canonical SMILES for [(2R,3S,6S)-3-methyl-5-oxo-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium is CCCCC[C@H]([NH3+])C(=O)C[C@H](C)[C@@H](C)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1.
What is the InChIKey of [(2R,3S,6S)-3-methyl-5-oxo-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium?
The InChIKey is YUTXSNFMALHPJL-FTGFGTABSA-O. The full InChI is InChI=1S/C22H40BNO3/c1-7-8-9-10-17(24)18(25)11-14(2)15(3)23-26-20-13-16-12-19(21(16,4)5)22(20,6)27-23/h14-17,19-20H,7-13,24H2,1-6H3/p+1/t14-,15+,16?,17-,19?,20?,22+/m0/s1.
What are the key properties of [(2R,3S,6S)-3-methyl-5-oxo-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium?
[(2R,3S,6S)-3-methyl-5-oxo-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium has a molecular weight of 378.39 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-3-methyl-5-oxo-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium is sourced from PubChem (CID 162021262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).