2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C12H21BO2 — CID 18723915

IUPAC2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCB1OC2(C)CC3CC(C3(C)C)C2(C)O1
InChIInChI=1S/C12H21BO2/c1-10(2)8-6-9(10)12(4)11(3,7-8)14-13(5)15-12/h8-9H,6-7H2,1-5H3
InChIKeyMAXLTDNWCHBKNU-UHFFFAOYSA-N
MW208.11 g/mol
LogP2.73
Rot. Bonds

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

2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 18723915) has the molecular formula C12H21BO2 and a molecular weight of 208.11 g/mol. Its IUPAC name is 2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID18723915
Molecular FormulaC12H21BO2
Molecular Weight208.11 g/mol
Exact Mass208.16
IUPAC Name2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCB1OC2(C)CC3CC(C3(C)C)C2(C)O1
InChIInChI=1S/C12H21BO2/c1-10(2)8-6-9(10)12(4)11(3,7-8)14-13(5)15-12/h8-9H,6-7H2,1-5H3
InChIKeyMAXLTDNWCHBKNU-UHFFFAOYSA-N
XLogP2.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of 2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 18723915) is 2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for 2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for 2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is CB1OC2(C)CC3CC(C3(C)C)C2(C)O1.
What is the InChIKey of 2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is MAXLTDNWCHBKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BO2/c1-10(2)8-6-9(10)12(4)11(3,7-8)14-13(5)15-12/h8-9H,6-7H2,1-5H3.
What are the key properties of 2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 208.11 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 18723915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).