4,4,5,5-tetramethyl-2-[(1R,3S,5S,7R)-8-methyl-1-propan-2-yl-3,5,7-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl]-1,3,2-dioxaborolane

C37H72B4O8 — CID 165416692

IUPAC4,4,5,5-tetramethyl-2-[(1R,3S,5S,7R)-8-methyl-1-propan-2-yl-3,5,7-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl]-1,3,2-dioxaborolane
SMILESCC(C)[C@@H](CC(C[C@@H](C[C@@H](B1OC(C)(C)C(C)(C)O1)C(C)C)B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C37H72B4O8/c1-24(2)28(40-46-34(13,14)35(15,16)47-40)22-26(38-42-30(5,6)31(7,8)43-38)21-27(39-44-32(9,10)33(11,12)45-39)23-29(25(3)4)41-48-36(17,18)37(19,20)49-41/h24-29H,21-23H2,1-20H3/t26-,27?,28+,29+/m0/s1
InChIKeyPPMHNRRDGHLIRR-GLVAHPDSSA-N
MW688.22 g/mol
LogP9.32
Rot. Bonds12

About 4,4,5,5-tetramethyl-2-[(1R,3S,5S,7R)-8-methyl-1-propan-2-yl-3,5,7-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(1R,3S,5S,7R)-8-methyl-1-propan-2-yl-3,5,7-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl]-1,3,2-dioxaborolane (PubChem CID 165416692) has the molecular formula C37H72B4O8 and a molecular weight of 688.22 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(1R,3S,5S,7R)-8-methyl-1-propan-2-yl-3,5,7-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(1R,3S,5S,7R)-8-methyl-1-propan-2-yl-3,5,7-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl]-1,3,2-dioxaborolane
PubChem CID165416692
Molecular FormulaC37H72B4O8
Molecular Weight688.22 g/mol
Exact Mass688.56
IUPAC Name4,4,5,5-tetramethyl-2-[(1R,3S,5S,7R)-8-methyl-1-propan-2-yl-3,5,7-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl]-1,3,2-dioxaborolane
SMILESCC(C)[C@@H](CC(C[C@@H](C[C@@H](B1OC(C)(C)C(C)(C)O1)C(C)C)B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C37H72B4O8/c1-24(2)28(40-46-34(13,14)35(15,16)47-40)22-26(38-42-30(5,6)31(7,8)43-38)21-27(39-44-32(9,10)33(11,12)45-39)23-29(25(3)4)41-48-36(17,18)37(19,20)49-41/h24-29H,21-23H2,1-20H3/t26-,27?,28+,29+/m0/s1
InChIKeyPPMHNRRDGHLIRR-GLVAHPDSSA-N
XLogP9.32
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.22
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[(1R,3S,5S,7R)-8-methyl-1-propan-2-yl-3,5,7-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl]-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(1R,3S,5S,7R)-8-methyl-1-propan-2-yl-3,5,7-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(1R,3S,5S,7R)-8-methyl-1-propan-2-yl-3,5,7-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl]-1,3,2-dioxaborolane (CID 165416692) is 4,4,5,5-tetramethyl-2-[(1R,3S,5S,7R)-8-methyl-1-propan-2-yl-3,5,7-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(1R,3S,5S,7R)-8-methyl-1-propan-2-yl-3,5,7-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(1R,3S,5S,7R)-8-methyl-1-propan-2-yl-3,5,7-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl]-1,3,2-dioxaborolane is CC(C)[C@@H](CC(C[C@@H](C[C@@H](B1OC(C)(C)C(C)(C)O1)C(C)C)B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(1R,3S,5S,7R)-8-methyl-1-propan-2-yl-3,5,7-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl]-1,3,2-dioxaborolane?
The InChIKey is PPMHNRRDGHLIRR-GLVAHPDSSA-N. The full InChI is InChI=1S/C37H72B4O8/c1-24(2)28(40-46-34(13,14)35(15,16)47-40)22-26(38-42-30(5,6)31(7,8)43-38)21-27(39-44-32(9,10)33(11,12)45-39)23-29(25(3)4)41-48-36(17,18)37(19,20)49-41/h24-29H,21-23H2,1-20H3/t26-,27?,28+,29+/m0/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[(1R,3S,5S,7R)-8-methyl-1-propan-2-yl-3,5,7-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(1R,3S,5S,7R)-8-methyl-1-propan-2-yl-3,5,7-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl]-1,3,2-dioxaborolane has a molecular weight of 688.22 g/mol, XLogP of 9.32, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(1R,3S,5S,7R)-8-methyl-1-propan-2-yl-3,5,7-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 165416692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).