methane;2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane

C21H44B2O4 — CID 160575413

IUPACmethane;2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
SMILESC.C.CB1OC(C)(C)C(C)(C)O1.CB1OC2(C)CC3CC(C3(C)C)C2(C)O1
InChIInChI=1S/C12H21BO2.C7H15BO2.2CH4/c1-10(2)8-6-9(10)12(4)11(3,7-8)14-13(5)15-12;1-6(2)7(3,4)10-8(5)9-6;;/h8-9H,6-7H2,1-5H3;1-5H3;2*1H4
InChIKeyRBBUSCKBZJLBRP-UHFFFAOYSA-N
MW382.20 g/mol
LogP5.72
Rot. Bonds

About methane;2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane

methane;2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane (PubChem CID 160575413) has the molecular formula C21H44B2O4 and a molecular weight of 382.20 g/mol. Its IUPAC name is methane;2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Namemethane;2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
PubChem CID160575413
Molecular FormulaC21H44B2O4
Molecular Weight382.20 g/mol
Exact Mass382.34
IUPAC Namemethane;2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
SMILESC.C.CB1OC(C)(C)C(C)(C)O1.CB1OC2(C)CC3CC(C3(C)C)C2(C)O1
InChIInChI=1S/C12H21BO2.C7H15BO2.2CH4/c1-10(2)8-6-9(10)12(4)11(3,7-8)14-13(5)15-12;1-6(2)7(3,4)10-8(5)9-6;;/h8-9H,6-7H2,1-5H3;1-5H3;2*1H4
InChIKeyRBBUSCKBZJLBRP-UHFFFAOYSA-N
XLogP5.72
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.20
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methane;2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 18723915
(1R)-2-methyl-1-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
CID 138393824
1-methyl-2-[(1R,2S,6R,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine
CID 58836630
methane;methylboronic acid;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 160848454
(1S,2S,6R,8R)-2,9,9-trimethyl-4-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 154825387
7-[2-fluoro-6-methoxy-3-[(1R,2R,6S,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]cinnolin-4-amine
CID 162777046
ethane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 157276718
methoxy(dimethyl)borane;2,4,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 91563454
(1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
CID 11875864
(1S,2S,4S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
CID 5483707
(2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
CID 2724867
2-phenyl-1-[(2S)-2,9,9-trimethyl-6-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 142596624

Frequently Asked Questions

What is the IUPAC name of methane;2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?
The IUPAC name of methane;2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane (CID 160575413) is methane;2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane.
What is the SMILES notation for methane;2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?
The canonical SMILES for methane;2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane is C.C.CB1OC(C)(C)C(C)(C)O1.CB1OC2(C)CC3CC(C3(C)C)C2(C)O1.
What is the InChIKey of methane;2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?
The InChIKey is RBBUSCKBZJLBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BO2.C7H15BO2.2CH4/c1-10(2)8-6-9(10)12(4)11(3,7-8)14-13(5)15-12;1-6(2)7(3,4)10-8(5)9-6;;/h8-9H,6-7H2,1-5H3;1-5H3;2*1H4.
What are the key properties of methane;2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?
methane;2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane has a molecular weight of 382.20 g/mol, XLogP of 5.72, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 160575413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).