[(2R,6S)-3-oxo-1,7-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-2-yl]azanium

C29H39BNO3+ — CID 159726600

IUPAC[(2R,6S)-3-oxo-1,7-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-2-yl]azanium
SMILESCC1(C)C2CC3OB([C@@H](CCC(=O)[C@H]([NH3+])Cc4ccccc4)Cc4ccccc4)O[C@]3(C)C1C2
InChIInChI=1S/C29H38BNO3/c1-28(2)22-18-26(28)29(3)27(19-22)33-30(34-29)23(16-20-10-6-4-7-11-20)14-15-25(32)24(31)17-21-12-8-5-9-13-21/h4-13,22-24,26-27H,14-19,31H2,1-3H3/p+1/t22?,23-,24+,26?,27?,29+/m0/s1
InChIKeyNASFCSHHTWMTNC-KDQSNTTCSA-O
MW460.45 g/mol
LogP4.53
Rot. Bonds9

About [(2R,6S)-3-oxo-1,7-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-2-yl]azanium

[(2R,6S)-3-oxo-1,7-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-2-yl]azanium (PubChem CID 159726600) has the molecular formula C29H39BNO3+ and a molecular weight of 460.45 g/mol. Its IUPAC name is [(2R,6S)-3-oxo-1,7-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-2-yl]azanium.

Molecular Properties

Compound Name[(2R,6S)-3-oxo-1,7-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-2-yl]azanium
PubChem CID159726600
Molecular FormulaC29H39BNO3+
Molecular Weight460.45 g/mol
Exact Mass460.30
IUPAC Name[(2R,6S)-3-oxo-1,7-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-2-yl]azanium
SMILESCC1(C)C2CC3OB([C@@H](CCC(=O)[C@H]([NH3+])Cc4ccccc4)Cc4ccccc4)O[C@]3(C)C1C2
InChIInChI=1S/C29H38BNO3/c1-28(2)22-18-26(28)29(3)27(19-22)33-30(34-29)23(16-20-10-6-4-7-11-20)14-15-25(32)24(31)17-21-12-8-5-9-13-21/h4-13,22-24,26-27H,14-19,31H2,1-3H3/p+1/t22?,23-,24+,26?,27?,29+/m0/s1
InChIKeyNASFCSHHTWMTNC-KDQSNTTCSA-O
XLogP4.53
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R,6S)-3-oxo-1,7-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-2-yl]azanium 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
[(2S)-1-oxo-3-phenyl-1-[[3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]propan-2-yl]azanium chloride
CID 86576319
[(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)-6-amino-1-oxo-1-[[3-phenyl-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]hexan-2-yl]azanium chloride
CID 86576323
(1R)-2-phenyl-1-[(1R,2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 122130654
2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 57358170
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
(2S)-2-[[(1S)-3-methyl-1-[(1S,2S,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-phenylpropanoic acid
CID 90046288
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
[(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
methyl hypochlorite;2-phenyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 142596368
3-phenyl-1-[(1S,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
CID 164889520

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-3-oxo-1,7-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-2-yl]azanium?
The IUPAC name of [(2R,6S)-3-oxo-1,7-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-2-yl]azanium (CID 159726600) is [(2R,6S)-3-oxo-1,7-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-2-yl]azanium.
What is the SMILES notation for [(2R,6S)-3-oxo-1,7-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-2-yl]azanium?
The canonical SMILES for [(2R,6S)-3-oxo-1,7-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-2-yl]azanium is CC1(C)C2CC3OB([C@@H](CCC(=O)[C@H]([NH3+])Cc4ccccc4)Cc4ccccc4)O[C@]3(C)C1C2.
What is the InChIKey of [(2R,6S)-3-oxo-1,7-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-2-yl]azanium?
The InChIKey is NASFCSHHTWMTNC-KDQSNTTCSA-O. The full InChI is InChI=1S/C29H38BNO3/c1-28(2)22-18-26(28)29(3)27(19-22)33-30(34-29)23(16-20-10-6-4-7-11-20)14-15-25(32)24(31)17-21-12-8-5-9-13-21/h4-13,22-24,26-27H,14-19,31H2,1-3H3/p+1/t22?,23-,24+,26?,27?,29+/m0/s1.
What are the key properties of [(2R,6S)-3-oxo-1,7-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-2-yl]azanium?
[(2R,6S)-3-oxo-1,7-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-2-yl]azanium has a molecular weight of 460.45 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-3-oxo-1,7-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-2-yl]azanium is sourced from PubChem (CID 159726600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).