4,4,5,5-tetramethyl-2-[4-[[4-[(2R)-oxan-2-yl]oxycyclohexyl]methoxy]phenyl]-1,3,2-dioxaborolane

C24H37BO5 — CID 125496612

IUPAC4,4,5,5-tetramethyl-2-[4-[[4-[(2R)-oxan-2-yl]oxycyclohexyl]methoxy]phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(OCC3CCC(O[C@@H]4CCCCO4)CC3)cc2)OC1(C)C
InChIInChI=1S/C24H37BO5/c1-23(2)24(3,4)30-25(29-23)19-10-14-20(15-11-19)27-17-18-8-12-21(13-9-18)28-22-7-5-6-16-26-22/h10-11,14-15,18,21-22H,5-9,12-13,16-17H2,1-4H3/t18?,21?,22-/m1/s1
InChIKeySMFTYTRLFIZIPU-FQUBMZHMSA-N
MW416.37 g/mol
LogP4.47
Rot. Bonds6

About 4,4,5,5-tetramethyl-2-[4-[[4-[(2R)-oxan-2-yl]oxycyclohexyl]methoxy]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-[[4-[(2R)-oxan-2-yl]oxycyclohexyl]methoxy]phenyl]-1,3,2-dioxaborolane (PubChem CID 125496612) has the molecular formula C24H37BO5 and a molecular weight of 416.37 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-[[4-[(2R)-oxan-2-yl]oxycyclohexyl]methoxy]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-[[4-[(2R)-oxan-2-yl]oxycyclohexyl]methoxy]phenyl]-1,3,2-dioxaborolane
PubChem CID125496612
Molecular FormulaC24H37BO5
Molecular Weight416.37 g/mol
Exact Mass416.27
IUPAC Name4,4,5,5-tetramethyl-2-[4-[[4-[(2R)-oxan-2-yl]oxycyclohexyl]methoxy]phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(OCC3CCC(O[C@@H]4CCCCO4)CC3)cc2)OC1(C)C
InChIInChI=1S/C24H37BO5/c1-23(2)24(3,4)30-25(29-23)19-10-14-20(15-11-19)27-17-18-8-12-21(13-9-18)28-22-7-5-6-16-26-22/h10-11,14-15,18,21-22H,5-9,12-13,16-17H2,1-4H3/t18?,21?,22-/m1/s1
InChIKeySMFTYTRLFIZIPU-FQUBMZHMSA-N
XLogP4.47
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59724363
3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]thietane 1,1-dioxide
CID 177227874
4,4,5,5-tetramethyl-2-[4-[2-(oxolan-3-yl)ethoxy]phenyl]-1,3,2-dioxaborolane
CID 90421657
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
2-[4-[4-(oxan-2-yloxy)cyclohexyl]phenoxy]oxane
CID 70003262
2-[3-chloro-4-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 75486166
4,4,5,5-tetramethyl-2-[3-[[(2S)-oxan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 99773337
2-(cyclopentylmethyl)-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrimidine
CID 166487479
2-[4-(2-methoxy-2-methylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169243364
2-(cyclopropylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 121208003
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine
CID 58473538
4-[(2S)-oxan-2-yl]oxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 124636438

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-[[4-[(2R)-oxan-2-yl]oxycyclohexyl]methoxy]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-[[4-[(2R)-oxan-2-yl]oxycyclohexyl]methoxy]phenyl]-1,3,2-dioxaborolane (CID 125496612) is 4,4,5,5-tetramethyl-2-[4-[[4-[(2R)-oxan-2-yl]oxycyclohexyl]methoxy]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-[[4-[(2R)-oxan-2-yl]oxycyclohexyl]methoxy]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-[[4-[(2R)-oxan-2-yl]oxycyclohexyl]methoxy]phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(OCC3CCC(O[C@@H]4CCCCO4)CC3)cc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-[[4-[(2R)-oxan-2-yl]oxycyclohexyl]methoxy]phenyl]-1,3,2-dioxaborolane?
The InChIKey is SMFTYTRLFIZIPU-FQUBMZHMSA-N. The full InChI is InChI=1S/C24H37BO5/c1-23(2)24(3,4)30-25(29-23)19-10-14-20(15-11-19)27-17-18-8-12-21(13-9-18)28-22-7-5-6-16-26-22/h10-11,14-15,18,21-22H,5-9,12-13,16-17H2,1-4H3/t18?,21?,22-/m1/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-[[4-[(2R)-oxan-2-yl]oxycyclohexyl]methoxy]phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-[[4-[(2R)-oxan-2-yl]oxycyclohexyl]methoxy]phenyl]-1,3,2-dioxaborolane has a molecular weight of 416.37 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[4-[[4-[(2R)-oxan-2-yl]oxycyclohexyl]methoxy]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 125496612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).