(1R,2S,6R,8R)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C16H26BF3O2 — CID 58538814

IUPAC(1R,2S,6R,8R)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC(C)C[C@@H](B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1)C(F)(F)F
InChIInChI=1S/C16H26BF3O2/c1-9(2)6-12(16(18,19)20)17-21-13-8-10-7-11(14(10,3)4)15(13,5)22-17/h9-13H,6-8H2,1-5H3/t10-,11-,12-,13-,15+/m1/s1
InChIKeyPDDQIANORKBCOO-HVNMYJMUSA-N
MW318.19 g/mol
LogP4.69
Rot. Bonds3

About (1R,2S,6R,8R)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

(1R,2S,6R,8R)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 58538814) has the molecular formula C16H26BF3O2 and a molecular weight of 318.19 g/mol. Its IUPAC name is (1R,2S,6R,8R)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(1R,2S,6R,8R)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID58538814
Molecular FormulaC16H26BF3O2
Molecular Weight318.19 g/mol
Exact Mass318.20
IUPAC Name(1R,2S,6R,8R)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC(C)C[C@@H](B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1)C(F)(F)F
InChIInChI=1S/C16H26BF3O2/c1-9(2)6-12(16(18,19)20)17-21-13-8-10-7-11(14(10,3)4)15(13,5)22-17/h9-13H,6-8H2,1-5H3/t10-,11-,12-,13-,15+/m1/s1
InChIKeyPDDQIANORKBCOO-HVNMYJMUSA-N
XLogP4.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,8R)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane with MolForge

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Related Compounds

(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)-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
(2R,6S)-4-[(1R)-1-chloroethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 134889620
(3AS,4S,6S,7aR)-2-ethyl-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborole
CID 134889699

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,8R)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (1R,2S,6R,8R)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 58538814) is (1R,2S,6R,8R)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for (1R,2S,6R,8R)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (1R,2S,6R,8R)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is CC(C)C[C@@H](B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1)C(F)(F)F.
What is the InChIKey of (1R,2S,6R,8R)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is PDDQIANORKBCOO-HVNMYJMUSA-N. The full InChI is InChI=1S/C16H26BF3O2/c1-9(2)6-12(16(18,19)20)17-21-13-8-10-7-11(14(10,3)4)15(13,5)22-17/h9-13H,6-8H2,1-5H3/t10-,11-,12-,13-,15+/m1/s1.
What are the key properties of (1R,2S,6R,8R)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(1R,2S,6R,8R)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 318.19 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,8R)-2,9,9-trimethyl-4-[(2R)-1,1,1-trifluoro-4-methylpentan-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 58538814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).