(6R)-4,4,6-trimethyl-2-naphthalen-2-yl-1,3,2-dioxaborinane

C16H19BO2 — CID 99770914

IUPAC(6R)-4,4,6-trimethyl-2-naphthalen-2-yl-1,3,2-dioxaborinane
SMILESC[C@@H]1CC(C)(C)OB(c2ccc3ccccc3c2)O1
InChIInChI=1S/C16H19BO2/c1-12-11-16(2,3)19-17(18-12)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,12H,11H2,1-3H3/t12-/m1/s1
InChIKeyPJXUYZILYFNDCI-GFCCVEGCSA-N
MW254.14 g/mol
LogP3.14
Rot. Bonds1

About (6R)-4,4,6-trimethyl-2-naphthalen-2-yl-1,3,2-dioxaborinane

(6R)-4,4,6-trimethyl-2-naphthalen-2-yl-1,3,2-dioxaborinane (PubChem CID 99770914) has the molecular formula C16H19BO2 and a molecular weight of 254.14 g/mol. Its IUPAC name is (6R)-4,4,6-trimethyl-2-naphthalen-2-yl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name(6R)-4,4,6-trimethyl-2-naphthalen-2-yl-1,3,2-dioxaborinane
PubChem CID99770914
Molecular FormulaC16H19BO2
Molecular Weight254.14 g/mol
Exact Mass254.15
IUPAC Name(6R)-4,4,6-trimethyl-2-naphthalen-2-yl-1,3,2-dioxaborinane
SMILESC[C@@H]1CC(C)(C)OB(c2ccc3ccccc3c2)O1
InChIInChI=1S/C16H19BO2/c1-12-11-16(2,3)19-17(18-12)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,12H,11H2,1-3H3/t12-/m1/s1
InChIKeyPJXUYZILYFNDCI-GFCCVEGCSA-N
XLogP3.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.14
LogP ≤ 53.14
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

(6S)-2-(4-bromophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99770919
4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)aniline
CID 102388521
2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane
CID 142287000
2,6-dichloro-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenol
CID 53433612
methyl 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 102388518
(6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99866428
2-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 53433633
(6S)-2-(2-chloro-5-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99865982
2-(2-chloro-4-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 53406356
(6S)-2-(4-chlorothiophen-3-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99866417
4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
CID 90065843
4,4,6-trimethyl-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborinane
CID 11368194

Frequently Asked Questions

What is the IUPAC name of (6R)-4,4,6-trimethyl-2-naphthalen-2-yl-1,3,2-dioxaborinane?
The IUPAC name of (6R)-4,4,6-trimethyl-2-naphthalen-2-yl-1,3,2-dioxaborinane (CID 99770914) is (6R)-4,4,6-trimethyl-2-naphthalen-2-yl-1,3,2-dioxaborinane.
What is the SMILES notation for (6R)-4,4,6-trimethyl-2-naphthalen-2-yl-1,3,2-dioxaborinane?
The canonical SMILES for (6R)-4,4,6-trimethyl-2-naphthalen-2-yl-1,3,2-dioxaborinane is C[C@@H]1CC(C)(C)OB(c2ccc3ccccc3c2)O1.
What is the InChIKey of (6R)-4,4,6-trimethyl-2-naphthalen-2-yl-1,3,2-dioxaborinane?
The InChIKey is PJXUYZILYFNDCI-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19BO2/c1-12-11-16(2,3)19-17(18-12)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,12H,11H2,1-3H3/t12-/m1/s1.
What are the key properties of (6R)-4,4,6-trimethyl-2-naphthalen-2-yl-1,3,2-dioxaborinane?
(6R)-4,4,6-trimethyl-2-naphthalen-2-yl-1,3,2-dioxaborinane has a molecular weight of 254.14 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4,4,6-trimethyl-2-naphthalen-2-yl-1,3,2-dioxaborinane is sourced from PubChem (CID 99770914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).