(1S,2S)-1-cyclohexyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol

C21H40B2O5 — CID 154718475

IUPAC(1S,2S)-1-cyclohexyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol
SMILESCC1(C)OB(C[C@H](B2OC(C)(C)C(C)(C)O2)[C@H](O)C2CCCCC2)OC1(C)C
InChIInChI=1S/C21H40B2O5/c1-18(2)19(3,4)26-22(25-18)14-16(17(24)15-12-10-9-11-13-15)23-27-20(5,6)21(7,8)28-23/h15-17,24H,9-14H2,1-8H3/t16-,17+/m0/s1
InChIKeyHBOIGPCDBGCWCJ-DLBZAZTESA-N
MW394.17 g/mol
LogP4.48
Rot. Bonds5

About (1S,2S)-1-cyclohexyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol

(1S,2S)-1-cyclohexyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol (PubChem CID 154718475) has the molecular formula C21H40B2O5 and a molecular weight of 394.17 g/mol. Its IUPAC name is (1S,2S)-1-cyclohexyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol.

Molecular Properties

Compound Name(1S,2S)-1-cyclohexyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol
PubChem CID154718475
Molecular FormulaC21H40B2O5
Molecular Weight394.17 g/mol
Exact Mass394.31
IUPAC Name(1S,2S)-1-cyclohexyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol
SMILESCC1(C)OB(C[C@H](B2OC(C)(C)C(C)(C)O2)[C@H](O)C2CCCCC2)OC1(C)C
InChIInChI=1S/C21H40B2O5/c1-18(2)19(3,4)26-22(25-18)14-16(17(24)15-12-10-9-11-13-15)23-27-20(5,6)21(7,8)28-23/h15-17,24H,9-14H2,1-8H3/t16-,17+/m0/s1
InChIKeyHBOIGPCDBGCWCJ-DLBZAZTESA-N
XLogP4.48
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.17
LogP ≤ 54.48
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

2-[Cyclohexyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11954731
1-Cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanol
CID 101894308
(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
5-Octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol
CID 124007357
(R)-[(1R,2S)-2-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-cyclohexylmethanol
CID 101472056
(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
(3R)-5-octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol
CID 125479446
(3S)-5-octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol
CID 125479447
(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
(1R,3R,4S)-3,4-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol
CID 168436247
((1R,2S,3S)-2,3-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentyl)methanol
CID 170898558

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-cyclohexyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol?
The IUPAC name of (1S,2S)-1-cyclohexyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol (CID 154718475) is (1S,2S)-1-cyclohexyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol.
What is the SMILES notation for (1S,2S)-1-cyclohexyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol?
The canonical SMILES for (1S,2S)-1-cyclohexyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol is CC1(C)OB(C[C@H](B2OC(C)(C)C(C)(C)O2)[C@H](O)C2CCCCC2)OC1(C)C.
What is the InChIKey of (1S,2S)-1-cyclohexyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol?
The InChIKey is HBOIGPCDBGCWCJ-DLBZAZTESA-N. The full InChI is InChI=1S/C21H40B2O5/c1-18(2)19(3,4)26-22(25-18)14-16(17(24)15-12-10-9-11-13-15)23-27-20(5,6)21(7,8)28-23/h15-17,24H,9-14H2,1-8H3/t16-,17+/m0/s1.
What are the key properties of (1S,2S)-1-cyclohexyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol?
(1S,2S)-1-cyclohexyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol has a molecular weight of 394.17 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-cyclohexyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol is sourced from PubChem (CID 154718475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).