4-methyl-6-phenyl-3,14-dioxa-2-boratricyclo[5.3.3.12,6]tetradec-4-ene

C18H23BO2 — CID 100936941

IUPAC4-methyl-6-phenyl-3,14-dioxa-2-boratricyclo[5.3.3.12,6]tetradec-4-ene
SMILESCC1=CC2(c3ccccc3)OB(O1)C1CCCC2CCC1
InChIInChI=1S/C18H23BO2/c1-14-13-18(15-7-3-2-4-8-15)16-9-5-11-17(12-6-10-16)19(20-14)21-18/h2-4,7-8,13,16-17H,5-6,9-12H2,1H3
InChIKeyHWLANGSRJGHMEE-UHFFFAOYSA-N
MW282.19 g/mol
LogP4.67
Rot. Bonds1

About 4-methyl-6-phenyl-3,14-dioxa-2-boratricyclo[5.3.3.12,6]tetradec-4-ene

4-methyl-6-phenyl-3,14-dioxa-2-boratricyclo[5.3.3.12,6]tetradec-4-ene (PubChem CID 100936941) has the molecular formula C18H23BO2 and a molecular weight of 282.19 g/mol. Its IUPAC name is 4-methyl-6-phenyl-3,14-dioxa-2-boratricyclo[5.3.3.12,6]tetradec-4-ene.

Molecular Properties

Compound Name4-methyl-6-phenyl-3,14-dioxa-2-boratricyclo[5.3.3.12,6]tetradec-4-ene
PubChem CID100936941
Molecular FormulaC18H23BO2
Molecular Weight282.19 g/mol
Exact Mass282.18
IUPAC Name4-methyl-6-phenyl-3,14-dioxa-2-boratricyclo[5.3.3.12,6]tetradec-4-ene
SMILESCC1=CC2(c3ccccc3)OB(O1)C1CCCC2CCC1
InChIInChI=1S/C18H23BO2/c1-14-13-18(15-7-3-2-4-8-15)16-9-5-11-17(12-6-10-16)19(20-14)21-18/h2-4,7-8,13,16-17H,5-6,9-12H2,1H3
InChIKeyHWLANGSRJGHMEE-UHFFFAOYSA-N
XLogP4.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-2-hydroxy-6a-phenyl-3a,4,5,6-tetrahydro-3H-cyclopenta[d]oxaborole
CID 135044453
(3aS)-1-methyl-3,3-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]oxaborole
CID 58662964
1-phenyl-2-oxabicyclo[4.1.0]heptane
CID 154332997
9-(2-methylphenyl)bicyclo[3.3.1]nonan-9-ol
CID 10878971
8a-phenyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 611743
(1S,5S)-9-methoxy-3-methyl-9-phenyl-3-azabicyclo[3.3.1]nonane
CID 90677991
2-cyclopropyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;difluoromethylbenzene
CID 157033634
(1R,5S)-9-methoxy-3-methyl-9-phenyl-3-azabicyclo[3.3.1]nonane
CID 3037099
(4-cyclooctyl-4-methyl-6-phenyl-1,3,2-dioxaborinin-2-yl) acetate
CID 100936935
1-phenylbicyclo[4.1.0]heptane
CID 582374
9-cyclopentyl-9-phenylfluorene
CID 59853281
(2-methylcyclopentyl)benzene
CID 12600454

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-phenyl-3,14-dioxa-2-boratricyclo[5.3.3.12,6]tetradec-4-ene?
The IUPAC name of 4-methyl-6-phenyl-3,14-dioxa-2-boratricyclo[5.3.3.12,6]tetradec-4-ene (CID 100936941) is 4-methyl-6-phenyl-3,14-dioxa-2-boratricyclo[5.3.3.12,6]tetradec-4-ene.
What is the SMILES notation for 4-methyl-6-phenyl-3,14-dioxa-2-boratricyclo[5.3.3.12,6]tetradec-4-ene?
The canonical SMILES for 4-methyl-6-phenyl-3,14-dioxa-2-boratricyclo[5.3.3.12,6]tetradec-4-ene is CC1=CC2(c3ccccc3)OB(O1)C1CCCC2CCC1.
What is the InChIKey of 4-methyl-6-phenyl-3,14-dioxa-2-boratricyclo[5.3.3.12,6]tetradec-4-ene?
The InChIKey is HWLANGSRJGHMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BO2/c1-14-13-18(15-7-3-2-4-8-15)16-9-5-11-17(12-6-10-16)19(20-14)21-18/h2-4,7-8,13,16-17H,5-6,9-12H2,1H3.
What are the key properties of 4-methyl-6-phenyl-3,14-dioxa-2-boratricyclo[5.3.3.12,6]tetradec-4-ene?
4-methyl-6-phenyl-3,14-dioxa-2-boratricyclo[5.3.3.12,6]tetradec-4-ene has a molecular weight of 282.19 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-phenyl-3,14-dioxa-2-boratricyclo[5.3.3.12,6]tetradec-4-ene is sourced from PubChem (CID 100936941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).