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

C20H38B2O5 — CID 139124414

IUPAC(1R,4R,5S)-2,2-dimethyl-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol
SMILESCC1(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/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/h13-15,23H,11-12H2,1-10H3/t13-,14+,15+/m0/s1
InChIKeyWRGVAIUJPVORIQ-RRFJBIMHSA-N
MW380.14 g/mol
LogP4.09
Rot. Bonds2

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

(1R,4R,5S)-2,2-dimethyl-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol (PubChem CID 139124414) has the molecular formula C20H38B2O5 and a molecular weight of 380.14 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.

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
PubChem CID139124414
Molecular FormulaC20H38B2O5
Molecular Weight380.14 g/mol
Exact Mass380.29
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
SMILESCC1(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/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/h13-15,23H,11-12H2,1-10H3/t13-,14+,15+/m0/s1
InChIKeyWRGVAIUJPVORIQ-RRFJBIMHSA-N
XLogP4.09
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.14
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(1S,2S)-1-cyclohexyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol
CID 154718475
[1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]methanol
CID 172324814
(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,2S,3S)-2,3-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl)methanol
CID 168435038
(1R,3R,4S)-3,4-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol
CID 168436247

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?
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 (CID 139124414) is (1R,4R,5S)-2,2-dimethyl-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol.
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?
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 is 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?
The InChIKey is WRGVAIUJPVORIQ-RRFJBIMHSA-N. The full InChI is InChI=1S/C20H38B2O5/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/h13-15,23H,11-12H2,1-10H3/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?
(1R,4R,5S)-2,2-dimethyl-4,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol has a molecular weight of 380.14 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 139124414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).