4-(iodomethyl)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane

C17H22BIO2 — CID 72958071

IUPAC4-(iodomethyl)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane
SMILESCC1(C)C2CCC1(C)C1(c3ccccc3)OB(CI)OC21
InChIInChI=1S/C17H22BIO2/c1-15(2)13-9-10-16(15,3)17(12-7-5-4-6-8-12)14(13)20-18(11-19)21-17/h4-8,13-14H,9-11H2,1-3H3
InChIKeyDQZWHTWXTSLXAH-UHFFFAOYSA-N
MW396.08 g/mol
LogP4.22
Rot. Bonds2

About 4-(iodomethyl)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane

4-(iodomethyl)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane (PubChem CID 72958071) has the molecular formula C17H22BIO2 and a molecular weight of 396.08 g/mol. Its IUPAC name is 4-(iodomethyl)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name4-(iodomethyl)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane
PubChem CID72958071
Molecular FormulaC17H22BIO2
Molecular Weight396.08 g/mol
Exact Mass396.08
IUPAC Name4-(iodomethyl)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane
SMILESCC1(C)C2CCC1(C)C1(c3ccccc3)OB(CI)OC21
InChIInChI=1S/C17H22BIO2/c1-15(2)13-9-10-16(15,3)17(12-7-5-4-6-8-12)14(13)20-18(11-19)21-17/h4-8,13-14H,9-11H2,1-3H3
InChIKeyDQZWHTWXTSLXAH-UHFFFAOYSA-N
XLogP4.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane?
The IUPAC name of 4-(iodomethyl)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane (CID 72958071) is 4-(iodomethyl)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane.
What is the SMILES notation for 4-(iodomethyl)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane?
The canonical SMILES for 4-(iodomethyl)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane is CC1(C)C2CCC1(C)C1(c3ccccc3)OB(CI)OC21.
What is the InChIKey of 4-(iodomethyl)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane?
The InChIKey is DQZWHTWXTSLXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BIO2/c1-15(2)13-9-10-16(15,3)17(12-7-5-4-6-8-12)14(13)20-18(11-19)21-17/h4-8,13-14H,9-11H2,1-3H3.
What are the key properties of 4-(iodomethyl)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane?
4-(iodomethyl)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane has a molecular weight of 396.08 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 72958071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).