3,5,7-trimethyl-2,8,9-trioxa-1-boratricyclo[3.3.1.13,7]decane

C9H15BO3 — CID 102278370

IUPAC3,5,7-trimethyl-2,8,9-trioxa-1-boratricyclo[3.3.1.13,7]decane
SMILESCC12CC3(C)CC(C)(C1)OB(O2)O3
InChIInChI=1S/C9H15BO3/c1-7-4-8(2)6-9(3,5-7)13-10(11-7)12-8/h4-6H2,1-3H3
InChIKeyUZIAIOHJKNTFFC-UHFFFAOYSA-N
MW182.03 g/mol
LogP1.51
Rot. Bonds

About 3,5,7-trimethyl-2,8,9-trioxa-1-boratricyclo[3.3.1.13,7]decane

3,5,7-trimethyl-2,8,9-trioxa-1-boratricyclo[3.3.1.13,7]decane (PubChem CID 102278370) has the molecular formula C9H15BO3 and a molecular weight of 182.03 g/mol. Its IUPAC name is 3,5,7-trimethyl-2,8,9-trioxa-1-boratricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name3,5,7-trimethyl-2,8,9-trioxa-1-boratricyclo[3.3.1.13,7]decane
PubChem CID102278370
Molecular FormulaC9H15BO3
Molecular Weight182.03 g/mol
Exact Mass182.11
IUPAC Name3,5,7-trimethyl-2,8,9-trioxa-1-boratricyclo[3.3.1.13,7]decane
SMILESCC12CC3(C)CC(C)(C1)OB(O2)O3
InChIInChI=1S/C9H15BO3/c1-7-4-8(2)6-9(3,5-7)13-10(11-7)12-8/h4-6H2,1-3H3
InChIKeyUZIAIOHJKNTFFC-UHFFFAOYSA-N
XLogP1.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.03
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-ol
CID 15876938
4,4,6,6-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborinane
CID 161385884
1,3,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazinane
CID 154717021
4,5,5-trimethyl-2-(4,5,5-trimethyloxaborolan-2-yl)oxaborolane
CID 123930246
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
CID 2758
2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;propane
CID 143883669
4,4,5-trimethyl-2-(2-methylpropyl)-1,3,2-dioxaborinane
CID 123437819
ethane;1-methyl-7-oxabicyclo[2.2.1]heptane
CID 142533479
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine;hydrochloride
CID 53216775
(3S)-2-methyl-3-phosphanyloxyoxolan-2-ol
CID 118151835
CID 59457696
CID 59457696
2-(4,4-dimethyl-1,3,2-dioxaborinan-2-yl)-4,4-dimethyl-1,3,2-dioxaborinane
CID 22737490

Frequently Asked Questions

What is the IUPAC name of 3,5,7-trimethyl-2,8,9-trioxa-1-boratricyclo[3.3.1.13,7]decane?
The IUPAC name of 3,5,7-trimethyl-2,8,9-trioxa-1-boratricyclo[3.3.1.13,7]decane (CID 102278370) is 3,5,7-trimethyl-2,8,9-trioxa-1-boratricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 3,5,7-trimethyl-2,8,9-trioxa-1-boratricyclo[3.3.1.13,7]decane?
The canonical SMILES for 3,5,7-trimethyl-2,8,9-trioxa-1-boratricyclo[3.3.1.13,7]decane is CC12CC3(C)CC(C)(C1)OB(O2)O3.
What is the InChIKey of 3,5,7-trimethyl-2,8,9-trioxa-1-boratricyclo[3.3.1.13,7]decane?
The InChIKey is UZIAIOHJKNTFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BO3/c1-7-4-8(2)6-9(3,5-7)13-10(11-7)12-8/h4-6H2,1-3H3.
What are the key properties of 3,5,7-trimethyl-2,8,9-trioxa-1-boratricyclo[3.3.1.13,7]decane?
3,5,7-trimethyl-2,8,9-trioxa-1-boratricyclo[3.3.1.13,7]decane has a molecular weight of 182.03 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trimethyl-2,8,9-trioxa-1-boratricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 102278370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).