9,9-dimethyl-4-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C12H21BO2 — CID 140821917

IUPAC9,9-dimethyl-4-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC(C)B1OC2CC3CC(C2O1)C3(C)C
InChIInChI=1S/C12H21BO2/c1-7(2)13-14-10-6-8-5-9(11(10)15-13)12(8,3)4/h7-11H,5-6H2,1-4H3
InChIKeyGMZKLKOMQUEBSL-UHFFFAOYSA-N
MW208.11 g/mol
LogP2.73
Rot. Bonds1

About 9,9-dimethyl-4-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

9,9-dimethyl-4-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 140821917) has the molecular formula C12H21BO2 and a molecular weight of 208.11 g/mol. Its IUPAC name is 9,9-dimethyl-4-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name9,9-dimethyl-4-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID140821917
Molecular FormulaC12H21BO2
Molecular Weight208.11 g/mol
Exact Mass208.16
IUPAC Name9,9-dimethyl-4-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC(C)B1OC2CC3CC(C2O1)C3(C)C
InChIInChI=1S/C12H21BO2/c1-7(2)13-14-10-6-8-5-9(11(10)15-13)12(8,3)4/h7-11H,5-6H2,1-4H3
InChIKeyGMZKLKOMQUEBSL-UHFFFAOYSA-N
XLogP2.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.11
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,9-dimethyl-4-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane with MolForge

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Related Compounds

(1R)-1-[(1S,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine
CID 118997138
(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine
CID 70322543
1-[(2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
CID 159519942
(1S,2S,6R)-4,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 90361912
(2R)-1-[(1S,2S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-4-methylpentan-2-amine
CID 123993750
(2S)-2-amino-N-[(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]-3-phenylpropanamide;hydrochloride
CID 163197226
CID 70268544
CID 70268544
CID 168987275
CID 168987275
(4S,6S)-4,6-dimethyl-2-propan-2-yl-1,3,2-dioxaborinane
CID 71411168
2-amino-1-[2-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidin-1-yl]ethanone
CID 143965806
CID 121235088
CID 121235088
N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-phenyl-2-(phosphanylamino)propanamide
CID 143119881

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-4-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of 9,9-dimethyl-4-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 140821917) is 9,9-dimethyl-4-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for 9,9-dimethyl-4-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for 9,9-dimethyl-4-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is CC(C)B1OC2CC3CC(C2O1)C3(C)C.
What is the InChIKey of 9,9-dimethyl-4-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is GMZKLKOMQUEBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BO2/c1-7(2)13-14-10-6-8-5-9(11(10)15-13)12(8,3)4/h7-11H,5-6H2,1-4H3.
What are the key properties of 9,9-dimethyl-4-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
9,9-dimethyl-4-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 208.11 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-4-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 140821917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).