(1R,4R,5S)-2,2-dimethyl-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol;2,3-dimethylbutane-2,3-diol

C26H52B2O7 — CID 139124413

IUPAC(1R,4R,5S)-2,2-dimethyl-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol;2,3-dimethylbutane-2,3-diol
SMILESCC(C)(O)C(C)(C)O.CC1(C)C[C@@H](B2OC(C)(C)C(C)(C)O2)[C@@H](B2OC(C)(C)C(C)(C)O2)C[C@H]1O
InChIInChI=1S/C20H38B2O5.C6H14O2/c1-16(2)12-14(22-26-19(7,8)20(9,10)27-22)13(11-15(16)23)21-24-17(3,4)18(5,6)25-21;1-5(2,7)6(3,4)8/h13-15,23H,11-12H2,1-10H3;7-8H,1-4H3/t13-,14+,15+;/m0./s1
InChIKeyREBOGNGMTJWHQG-ONAKXNSWSA-N
MW498.32 g/mol
LogP4.62
Rot. Bonds3

About (1R,4R,5S)-2,2-dimethyl-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol;2,3-dimethylbutane-2,3-diol

(1R,4R,5S)-2,2-dimethyl-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol;2,3-dimethylbutane-2,3-diol (PubChem CID 139124413) has the molecular formula C26H52B2O7 and a molecular weight of 498.32 g/mol. Its IUPAC name is (1R,4R,5S)-2,2-dimethyl-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol;2,3-dimethylbutane-2,3-diol.

Molecular Properties

Compound Name(1R,4R,5S)-2,2-dimethyl-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol;2,3-dimethylbutane-2,3-diol
PubChem CID139124413
Molecular FormulaC26H52B2O7
Molecular Weight498.32 g/mol
Exact Mass498.39
IUPAC Name(1R,4R,5S)-2,2-dimethyl-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol;2,3-dimethylbutane-2,3-diol
SMILESCC(C)(O)C(C)(C)O.CC1(C)C[C@@H](B2OC(C)(C)C(C)(C)O2)[C@@H](B2OC(C)(C)C(C)(C)O2)C[C@H]1O
InChIInChI=1S/C20H38B2O5.C6H14O2/c1-16(2)12-14(22-26-19(7,8)20(9,10)27-22)13(11-15(16)23)21-24-17(3,4)18(5,6)25-21;1-5(2,7)6(3,4)8/h13-15,23H,11-12H2,1-10H3;7-8H,1-4H3/t13-,14+,15+;/m0./s1
InChIKeyREBOGNGMTJWHQG-ONAKXNSWSA-N
XLogP4.62
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.32
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,4R,5S)-2,2-dimethyl-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol;2,3-dimethylbutane-2,3-diol with MolForge

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Launch Full Analysis

Related Compounds

(1S,2S)-1-cyclohexyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol
CID 154718475
(1S,4S,5R)-2,2-dimethyl-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol
CID 101893093
(1R,4R,5S)-2,2-dimethyl-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol
CID 139124414
((1R,2S,3S)-2,3-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl)methanol
CID 168435038

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-2,2-dimethyl-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol;2,3-dimethylbutane-2,3-diol?
The IUPAC name of (1R,4R,5S)-2,2-dimethyl-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol;2,3-dimethylbutane-2,3-diol (CID 139124413) is (1R,4R,5S)-2,2-dimethyl-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol;2,3-dimethylbutane-2,3-diol.
What is the SMILES notation for (1R,4R,5S)-2,2-dimethyl-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol;2,3-dimethylbutane-2,3-diol?
The canonical SMILES for (1R,4R,5S)-2,2-dimethyl-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol;2,3-dimethylbutane-2,3-diol is CC(C)(O)C(C)(C)O.CC1(C)C[C@@H](B2OC(C)(C)C(C)(C)O2)[C@@H](B2OC(C)(C)C(C)(C)O2)C[C@H]1O.
What is the InChIKey of (1R,4R,5S)-2,2-dimethyl-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol;2,3-dimethylbutane-2,3-diol?
The InChIKey is REBOGNGMTJWHQG-ONAKXNSWSA-N. The full InChI is InChI=1S/C20H38B2O5.C6H14O2/c1-16(2)12-14(22-26-19(7,8)20(9,10)27-22)13(11-15(16)23)21-24-17(3,4)18(5,6)25-21;1-5(2,7)6(3,4)8/h13-15,23H,11-12H2,1-10H3;7-8H,1-4H3/t13-,14+,15+;/m0./s1.
What are the key properties of (1R,4R,5S)-2,2-dimethyl-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol;2,3-dimethylbutane-2,3-diol?
(1R,4R,5S)-2,2-dimethyl-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol;2,3-dimethylbutane-2,3-diol has a molecular weight of 498.32 g/mol, XLogP of 4.62, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-2,2-dimethyl-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol;2,3-dimethylbutane-2,3-diol is sourced from PubChem (CID 139124413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).