2-[4-[[(3R,5R)-1,10-dioxaspiro[4.5]decan-3-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C21H31BO4 — CID 102499537

IUPAC2-[4-[[(3R,5R)-1,10-dioxaspiro[4.5]decan-3-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C[C@H]3CO[C@]4(CCCCO4)C3)cc2)OC1(C)C
InChIInChI=1S/C21H31BO4/c1-19(2)20(3,4)26-22(25-19)18-9-7-16(8-10-18)13-17-14-21(24-15-17)11-5-6-12-23-21/h7-10,17H,5-6,11-15H2,1-4H3/t17-,21-/m1/s1
InChIKeyCHKWMYPEKWTQML-DYESRHJHSA-N
MW358.29 g/mol
LogP3.46
Rot. Bonds3

About 2-[4-[[(3R,5R)-1,10-dioxaspiro[4.5]decan-3-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[[(3R,5R)-1,10-dioxaspiro[4.5]decan-3-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 102499537) has the molecular formula C21H31BO4 and a molecular weight of 358.29 g/mol. Its IUPAC name is 2-[4-[[(3R,5R)-1,10-dioxaspiro[4.5]decan-3-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[[(3R,5R)-1,10-dioxaspiro[4.5]decan-3-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID102499537
Molecular FormulaC21H31BO4
Molecular Weight358.29 g/mol
Exact Mass358.23
IUPAC Name2-[4-[[(3R,5R)-1,10-dioxaspiro[4.5]decan-3-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C[C@H]3CO[C@]4(CCCCO4)C3)cc2)OC1(C)C
InChIInChI=1S/C21H31BO4/c1-19(2)20(3,4)26-22(25-19)18-9-7-16(8-10-18)13-17-14-21(24-15-17)11-5-6-12-23-21/h7-10,17H,5-6,11-15H2,1-4H3/t17-,21-/m1/s1
InChIKeyCHKWMYPEKWTQML-DYESRHJHSA-N
XLogP3.46
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione
CID 135078656
2-[4-(chloromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739086
2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147224499
2-[4-(2-chloroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176899707
(2R)-2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 99773652
N-(cyclohexylmethyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride
CID 157010483
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68594445
N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentanamine
CID 56737728
3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]azetidine
CID 177227279
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
CID 178071001
CID 178071001
cyclopropylmethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 66961511

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R,5R)-1,10-dioxaspiro[4.5]decan-3-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[[(3R,5R)-1,10-dioxaspiro[4.5]decan-3-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 102499537) is 2-[4-[[(3R,5R)-1,10-dioxaspiro[4.5]decan-3-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[[(3R,5R)-1,10-dioxaspiro[4.5]decan-3-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[[(3R,5R)-1,10-dioxaspiro[4.5]decan-3-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(C[C@H]3CO[C@]4(CCCCO4)C3)cc2)OC1(C)C.
What is the InChIKey of 2-[4-[[(3R,5R)-1,10-dioxaspiro[4.5]decan-3-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is CHKWMYPEKWTQML-DYESRHJHSA-N. The full InChI is InChI=1S/C21H31BO4/c1-19(2)20(3,4)26-22(25-19)18-9-7-16(8-10-18)13-17-14-21(24-15-17)11-5-6-12-23-21/h7-10,17H,5-6,11-15H2,1-4H3/t17-,21-/m1/s1.
What are the key properties of 2-[4-[[(3R,5R)-1,10-dioxaspiro[4.5]decan-3-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[[(3R,5R)-1,10-dioxaspiro[4.5]decan-3-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 358.29 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R,5R)-1,10-dioxaspiro[4.5]decan-3-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 102499537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).