2-[[(3S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H27BO3 — CID 134903749

IUPAC2-[[(3S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C[C@@H]2CO[C@H]3CCCC[C@@H]23)OC1(C)C
InChIInChI=1S/C15H27BO3/c1-14(2)15(3,4)19-16(18-14)9-11-10-17-13-8-6-5-7-12(11)13/h11-13H,5-10H2,1-4H3/t11-,12+,13+/m1/s1
InChIKeyQJJYOTASECWCMD-AGIUHOORSA-N
MW266.19 g/mol
LogP3.28
Rot. Bonds2

About 2-[[(3S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[[(3S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 134903749) has the molecular formula C15H27BO3 and a molecular weight of 266.19 g/mol. Its IUPAC name is 2-[[(3S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[[(3S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID134903749
Molecular FormulaC15H27BO3
Molecular Weight266.19 g/mol
Exact Mass266.21
IUPAC Name2-[[(3S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C[C@@H]2CO[C@H]3CCCC[C@@H]23)OC1(C)C
InChIInChI=1S/C15H27BO3/c1-14(2)15(3,4)19-16(18-14)9-11-10-17-13-8-6-5-7-12(11)13/h11-13H,5-10H2,1-4H3/t11-,12+,13+/m1/s1
InChIKeyQJJYOTASECWCMD-AGIUHOORSA-N
XLogP3.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(3S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-[[(3R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134903855
(3aS,7aR)-3a-methyl-2-(3-methylbutyl)-4-propan-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]dioxaborole
CID 143778501
4,4,5,5-tetramethyl-2-[3-[(2R)-3-methyloxolan-2-yl]propyl]-1,3,2-dioxaborolane
CID 163602277
(4S)-3a-methyl-2-(2-methylpropyl)-4-propan-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]dioxaborole
CID 144232872
2-[rel-(3R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydrobenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169546306
2-[rel-(2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydrobenzofuran-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169546307
4,4,5,5-tetramethyl-2-[[(2R,3S)-2-pentyloxolan-3-yl]methyl]-1,3,2-dioxaborolane
CID 177531800
2-[(3R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177785740
2-[(2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177785741

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[[(3S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 134903749) is 2-[[(3S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[[(3S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[[(3S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C[C@@H]2CO[C@H]3CCCC[C@@H]23)OC1(C)C.
What is the InChIKey of 2-[[(3S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QJJYOTASECWCMD-AGIUHOORSA-N. The full InChI is InChI=1S/C15H27BO3/c1-14(2)15(3,4)19-16(18-14)9-11-10-17-13-8-6-5-7-12(11)13/h11-13H,5-10H2,1-4H3/t11-,12+,13+/m1/s1.
What are the key properties of 2-[[(3S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[[(3S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 266.19 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 134903749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).