(2R,6S)-4-[(1R)-1-chloroethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C12H20BClO2 — CID 134889620

IUPAC(2R,6S)-4-[(1R)-1-chloroethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESC[C@H](Cl)B1O[C@H]2CC3CC(C3(C)C)[C@@]2(C)O1
InChIInChI=1S/C12H20BClO2/c1-7(14)13-15-10-6-8-5-9(11(8,2)3)12(10,4)16-13/h7-10H,5-6H2,1-4H3/t7-,8?,9?,10-,12+/m0/s1
InChIKeyLNJGJPHOEZVFMM-JUSQZNFGSA-N
MW242.55 g/mol
LogP2.88
Rot. Bonds1

About (2R,6S)-4-[(1R)-1-chloroethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

(2R,6S)-4-[(1R)-1-chloroethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 134889620) has the molecular formula C12H20BClO2 and a molecular weight of 242.55 g/mol. Its IUPAC name is (2R,6S)-4-[(1R)-1-chloroethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(2R,6S)-4-[(1R)-1-chloroethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID134889620
Molecular FormulaC12H20BClO2
Molecular Weight242.55 g/mol
Exact Mass242.12
IUPAC Name(2R,6S)-4-[(1R)-1-chloroethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESC[C@H](Cl)B1O[C@H]2CC3CC(C3(C)C)[C@@]2(C)O1
InChIInChI=1S/C12H20BClO2/c1-7(14)13-15-10-6-8-5-9(11(8,2)3)12(10,4)16-13/h7-10H,5-6H2,1-4H3/t7-,8?,9?,10-,12+/m0/s1
InChIKeyLNJGJPHOEZVFMM-JUSQZNFGSA-N
XLogP2.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.55
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4S,6S,7aR)-2-[(1S)-1-chloro-3-methylbutyl]-3a,5,5-trimethylhexahydro-4,6-methano-1,3,2-benzodioxaborole
CID 21103224
(3AS,4S,6S,7aR)-2-(bromomethyl)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborole
CID 11022051
(2S,6R)-4-ethenyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 12842231
(3aR,4R,6R,7aS)-2-Ethenyl-3a,5,5-trimethylhexahydro-2H-4,6-methano-1,3,2-benzodioxaborole
CID 12842233
(3aS,4S,6S,7aR)-3a,5,5-Trimethyl-2-(2-methylpropyl)hexahydro-2H-4,6-methano-1,3,2-benzodioxaborole
CID 12842239
Bortezomib Impurity 27
CID 12842268
(1S,2S,6R,8S)-4-[(1S)-1-chloro-2-methylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 13302940
(1S,2S,6R,8S)-2,9,9-trimethyl-4-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 13465320
(1S,2S,6R,8S)-4-(chloromethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 13916822
(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 13916826
(3AS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborole
CID 20823713
(S)-Pinandiol(dichloromethyl)boronate
CID 54776239

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[(1R)-1-chloroethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (2R,6S)-4-[(1R)-1-chloroethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 134889620) is (2R,6S)-4-[(1R)-1-chloroethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for (2R,6S)-4-[(1R)-1-chloroethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (2R,6S)-4-[(1R)-1-chloroethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is C[C@H](Cl)B1O[C@H]2CC3CC(C3(C)C)[C@@]2(C)O1.
What is the InChIKey of (2R,6S)-4-[(1R)-1-chloroethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is LNJGJPHOEZVFMM-JUSQZNFGSA-N. The full InChI is InChI=1S/C12H20BClO2/c1-7(14)13-15-10-6-8-5-9(11(8,2)3)12(10,4)16-13/h7-10H,5-6H2,1-4H3/t7-,8?,9?,10-,12+/m0/s1.
What are the key properties of (2R,6S)-4-[(1R)-1-chloroethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(2R,6S)-4-[(1R)-1-chloroethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 242.55 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[(1R)-1-chloroethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 134889620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).