(1R,2S,6R,9S)-2,6-dimethyl-9-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclodecan-1-ol

C21H41BO3 — CID 138971827

IUPAC(1R,2S,6R,9S)-2,6-dimethyl-9-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclodecan-1-ol
SMILESCC(C)[C@H]1CC[C@@H](C)C(B2OC(C)(C)C(C)(C)O2)CC[C@H](C)[C@H](O)C1
InChIInChI=1S/C21H41BO3/c1-14(2)17-11-9-15(3)18(12-10-16(4)19(23)13-17)22-24-20(5,6)21(7,8)25-22/h14-19,23H,9-13H2,1-8H3/t15-,16+,17+,18?,19-/m1/s1
InChIKeyUEEQPTRRFNMEIP-OLIPCNCSSA-N
MW352.37 g/mol
LogP5.32
Rot. Bonds2

About (1R,2S,6R,9S)-2,6-dimethyl-9-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclodecan-1-ol

(1R,2S,6R,9S)-2,6-dimethyl-9-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclodecan-1-ol (PubChem CID 138971827) has the molecular formula C21H41BO3 and a molecular weight of 352.37 g/mol. Its IUPAC name is (1R,2S,6R,9S)-2,6-dimethyl-9-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclodecan-1-ol.

Molecular Properties

Compound Name(1R,2S,6R,9S)-2,6-dimethyl-9-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclodecan-1-ol
PubChem CID138971827
Molecular FormulaC21H41BO3
Molecular Weight352.37 g/mol
Exact Mass352.31
IUPAC Name(1R,2S,6R,9S)-2,6-dimethyl-9-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclodecan-1-ol
SMILESCC(C)[C@H]1CC[C@@H](C)C(B2OC(C)(C)C(C)(C)O2)CC[C@H](C)[C@H](O)C1
InChIInChI=1S/C21H41BO3/c1-14(2)17-11-9-15(3)18(12-10-16(4)19(23)13-17)22-24-20(5,6)21(7,8)25-22/h14-19,23H,9-13H2,1-8H3/t15-,16+,17+,18?,19-/m1/s1
InChIKeyUEEQPTRRFNMEIP-OLIPCNCSSA-N
XLogP5.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.37
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,9S)-2,6-dimethyl-9-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclodecan-1-ol with MolForge

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Related Compounds

1-Cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanol
CID 101894308
1-Cyclodecylcyclodecane-1,2-diol
CID 68755408
5-Octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol
CID 124007357
2-[(1R,3S)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptyl]propan-1-ol
CID 173786082
1-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)dodecan-2-ol
CID 11141478
(R)-[(1R,2S)-2-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-cyclohexylmethanol
CID 101472056
(1R)-1-[(1R,2S)-2-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-methylpropan-1-ol
CID 101472057
(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
rel-((1R,2S)-2-Butyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl)methanol
CID 177846822

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,9S)-2,6-dimethyl-9-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclodecan-1-ol?
The IUPAC name of (1R,2S,6R,9S)-2,6-dimethyl-9-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclodecan-1-ol (CID 138971827) is (1R,2S,6R,9S)-2,6-dimethyl-9-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclodecan-1-ol.
What is the SMILES notation for (1R,2S,6R,9S)-2,6-dimethyl-9-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclodecan-1-ol?
The canonical SMILES for (1R,2S,6R,9S)-2,6-dimethyl-9-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclodecan-1-ol is CC(C)[C@H]1CC[C@@H](C)C(B2OC(C)(C)C(C)(C)O2)CC[C@H](C)[C@H](O)C1.
What is the InChIKey of (1R,2S,6R,9S)-2,6-dimethyl-9-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclodecan-1-ol?
The InChIKey is UEEQPTRRFNMEIP-OLIPCNCSSA-N. The full InChI is InChI=1S/C21H41BO3/c1-14(2)17-11-9-15(3)18(12-10-16(4)19(23)13-17)22-24-20(5,6)21(7,8)25-22/h14-19,23H,9-13H2,1-8H3/t15-,16+,17+,18?,19-/m1/s1.
What are the key properties of (1R,2S,6R,9S)-2,6-dimethyl-9-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclodecan-1-ol?
(1R,2S,6R,9S)-2,6-dimethyl-9-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclodecan-1-ol has a molecular weight of 352.37 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,9S)-2,6-dimethyl-9-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclodecan-1-ol is sourced from PubChem (CID 138971827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).