3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol

C19H27BO4 — CID 171953697

IUPAC3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol
SMILESCC1(C)OB(c2ccc(C3(O)CC4CCC(C3)O4)cc2)OC1(C)C
InChIInChI=1S/C19H27BO4/c1-17(2)18(3,4)24-20(23-17)14-7-5-13(6-8-14)19(21)11-15-9-10-16(12-19)22-15/h5-8,15-16,21H,9-12H2,1-4H3
InChIKeyKRDGJFLWQVPYEL-UHFFFAOYSA-N
MW330.23 g/mol
LogP2.51
Rot. Bonds2

About 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol

3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol (PubChem CID 171953697) has the molecular formula C19H27BO4 and a molecular weight of 330.23 g/mol. Its IUPAC name is 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol
PubChem CID171953697
Molecular FormulaC19H27BO4
Molecular Weight330.23 g/mol
Exact Mass330.20
IUPAC Name3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol
SMILESCC1(C)OB(c2ccc(C3(O)CC4CCC(C3)O4)cc2)OC1(C)C
InChIInChI=1S/C19H27BO4/c1-17(2)18(3,4)24-20(23-17)14-7-5-13(6-8-14)19(21)11-15-9-10-16(12-19)22-15/h5-8,15-16,21H,9-12H2,1-4H3
InChIKeyKRDGJFLWQVPYEL-UHFFFAOYSA-N
XLogP2.51
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]cyclopropane-1-carbonitrile
CID 171962770
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexan-1-ol
CID 123412446
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxamide
CID 68742134
methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164
3-(6-methoxy-3-pyridinyl)-8-oxabicyclo[3.2.1]octan-3-ol
CID 171957748
4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane
CID 67249753
2-[4-[4,4-diphenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89459060
2-[4-[1,4-diphenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89459058
3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol
CID 171953598
4,4,5,5-tetramethyl-2-[4-[8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-tricyclo[5.2.1.02,6]decanyl]phenyl]-1,3,2-dioxaborolane
CID 89459020
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
3-(4-pyridin-2-ylphenyl)-8-oxabicyclo[3.2.1]octan-3-ol
CID 171957331

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol (CID 171953697) is 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol is CC1(C)OB(c2ccc(C3(O)CC4CCC(C3)O4)cc2)OC1(C)C.
What is the InChIKey of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol?
The InChIKey is KRDGJFLWQVPYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BO4/c1-17(2)18(3,4)24-20(23-17)14-7-5-13(6-8-14)19(21)11-15-9-10-16(12-19)22-15/h5-8,15-16,21H,9-12H2,1-4H3.
What are the key properties of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol?
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol has a molecular weight of 330.23 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171953697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).