1-[3-[(2R)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylphenyl]ethanone

C21H28BClO3 — CID 159481958

IUPAC1-[3-[(2R)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylphenyl]ethanone
SMILESCC(=O)c1cccc(C[C@H](Cl)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)c1C
InChIInChI=1S/C21H28BClO3/c1-12-14(7-6-8-16(12)13(2)24)9-19(23)22-25-18-11-15-10-17(20(15,3)4)21(18,5)26-22/h6-8,15,17-19H,9-11H2,1-5H3/t15?,17?,18?,19-,21-/m0/s1
InChIKeyYWUAERACWMYAPO-XBIVUFGSSA-N
MW374.72 g/mol
LogP4.62
Rot. Bonds4

About 1-[3-[(2R)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylphenyl]ethanone

1-[3-[(2R)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylphenyl]ethanone (PubChem CID 159481958) has the molecular formula C21H28BClO3 and a molecular weight of 374.72 g/mol. Its IUPAC name is 1-[3-[(2R)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2R)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylphenyl]ethanone
PubChem CID159481958
Molecular FormulaC21H28BClO3
Molecular Weight374.72 g/mol
Exact Mass374.18
IUPAC Name1-[3-[(2R)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylphenyl]ethanone
SMILESCC(=O)c1cccc(C[C@H](Cl)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)c1C
InChIInChI=1S/C21H28BClO3/c1-12-14(7-6-8-16(12)13(2)24)9-19(23)22-25-18-11-15-10-17(20(15,3)4)21(18,5)26-22/h6-8,15,17-19H,9-11H2,1-5H3/t15?,17?,18?,19-,21-/m0/s1
InChIKeyYWUAERACWMYAPO-XBIVUFGSSA-N
XLogP4.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.72
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-[(2R)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylphenyl]ethanone with MolForge

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Related Compounds

1-[5-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,3,4-trifluoro-6-methylphenyl]ethanone
CID 158066679
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate
CID 90277163
3-[2-[(2,6-dichlorobenzoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid
CID 142704718
(1S,2S,6R,8S)-4-[(1S)-1-chloro-2,2-dideuterio-3-methylbutyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 153426248
(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
(2S)-2-amino-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-3-phenylpropanamide
CID 53354421
(2S)-2-amino-3-phenyl-N-[(2R)-2-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]propanamide
CID 71562983
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
[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 68531322
N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]formamide
CID 90275211
[(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,6R)-4-[(1S)-1-chloro-2-methylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 59041458

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylphenyl]ethanone?
The IUPAC name of 1-[3-[(2R)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylphenyl]ethanone (CID 159481958) is 1-[3-[(2R)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylphenyl]ethanone.
What is the SMILES notation for 1-[3-[(2R)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylphenyl]ethanone?
The canonical SMILES for 1-[3-[(2R)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylphenyl]ethanone is CC(=O)c1cccc(C[C@H](Cl)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)c1C.
What is the InChIKey of 1-[3-[(2R)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylphenyl]ethanone?
The InChIKey is YWUAERACWMYAPO-XBIVUFGSSA-N. The full InChI is InChI=1S/C21H28BClO3/c1-12-14(7-6-8-16(12)13(2)24)9-19(23)22-25-18-11-15-10-17(20(15,3)4)21(18,5)26-22/h6-8,15,17-19H,9-11H2,1-5H3/t15?,17?,18?,19-,21-/m0/s1.
What are the key properties of 1-[3-[(2R)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylphenyl]ethanone?
1-[3-[(2R)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylphenyl]ethanone has a molecular weight of 374.72 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylphenyl]ethanone is sourced from PubChem (CID 159481958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).