2-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H27BO4 — CID 135067545

IUPAC2-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C[C@H]3CO[C@H]4OCC[C@@H]34)cc2)OC1(C)C
InChIInChI=1S/C19H27BO4/c1-18(2)19(3,4)24-20(23-18)15-7-5-13(6-8-15)11-14-12-22-17-16(14)9-10-21-17/h5-8,14,16-17H,9-12H2,1-4H3/t14-,16-,17+/m0/s1
InChIKeyJCINEJRBJUCSOX-BHYGNILZSA-N
MW330.23 g/mol
LogP2.54
Rot. Bonds3

About 2-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 135067545) has the molecular formula C19H27BO4 and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID135067545
Molecular FormulaC19H27BO4
Molecular Weight330.23 g/mol
Exact Mass330.20
IUPAC Name2-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C[C@H]3CO[C@H]4OCC[C@@H]34)cc2)OC1(C)C
InChIInChI=1S/C19H27BO4/c1-18(2)19(3,4)24-20(23-18)15-7-5-13(6-8-15)11-14-12-22-17-16(14)9-10-21-17/h5-8,14,16-17H,9-12H2,1-4H3/t14-,16-,17+/m0/s1
InChIKeyJCINEJRBJUCSOX-BHYGNILZSA-N
XLogP2.54
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 135067545) is 2-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(C[C@H]3CO[C@H]4OCC[C@@H]34)cc2)OC1(C)C.
What is the InChIKey of 2-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JCINEJRBJUCSOX-BHYGNILZSA-N. The full InChI is InChI=1S/C19H27BO4/c1-18(2)19(3,4)24-20(23-18)15-7-5-13(6-8-15)11-14-12-22-17-16(14)9-10-21-17/h5-8,14,16-17H,9-12H2,1-4H3/t14-,16-,17+/m0/s1.
What are the key properties of 2-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 330.23 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 135067545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).