(3aS,6aR)-2-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxaborole

C9H17BO2 — CID 156682327

IUPAC(3aS,6aR)-2-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxaborole
SMILESCC(C)(C)B1O[C@H]2CCC[C@H]2O1
InChIInChI=1S/C9H17BO2/c1-9(2,3)10-11-7-5-4-6-8(7)12-10/h7-8H,4-6H2,1-3H3/t7-,8+
InChIKeyYSRRNTAFFLYZNX-OCAPTIKFSA-N
MW168.05 g/mol
LogP2.24
Rot. Bonds

About (3aS,6aR)-2-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxaborole

(3aS,6aR)-2-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxaborole (PubChem CID 156682327) has the molecular formula C9H17BO2 and a molecular weight of 168.05 g/mol. Its IUPAC name is (3aS,6aR)-2-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxaborole.

Molecular Properties

Compound Name(3aS,6aR)-2-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxaborole
PubChem CID156682327
Molecular FormulaC9H17BO2
Molecular Weight168.05 g/mol
Exact Mass168.13
IUPAC Name(3aS,6aR)-2-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxaborole
SMILESCC(C)(C)B1O[C@H]2CCC[C@H]2O1
InChIInChI=1S/C9H17BO2/c1-9(2,3)10-11-7-5-4-6-8(7)12-10/h7-8H,4-6H2,1-3H3/t7-,8+
InChIKeyYSRRNTAFFLYZNX-OCAPTIKFSA-N
XLogP2.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.05
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,6aR)-2-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxaborole with MolForge

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Related Compounds

(3aS,7aR)-2-tert-butyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborole;(3aR,6aS)-2-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxaborole;(4S,5S)-2-tert-butyl-4,5-dimethyl-1,3,2-dioxaborolane;2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;(4R,5R)-2-tert-butyl-4,5-di(propan-2-yl)-1,3,2-dioxaborolane;2-tert-butyl-4,4,6,6-tetramethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(carbon dioxide);methane
CID 159068028
(1R,6R)-2-tert-butyl-7-oxabicyclo[4.1.0]heptane
CID 15206214
5,11-dioxatricyclo[8.1.0.04,6]undecane
CID 3319750
(1S,4S,6R,10R)-5,11-dioxatricyclo[8.1.0.04,6]undecane
CID 7098824
3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethanamine
CID 142413047
(1R,5S,7R)-7-tert-butyl-8-methyl-6-oxabicyclo[3.2.1]octane
CID 23264865
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-ol
CID 14045022
ethane;7-oxabicyclo[4.1.0]heptane
CID 91307792
3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethylazanium;2-methylpropane;propane
CID 142418318
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylpropanoic acid
CID 82235576
(6R)-2-methoxy-7-oxabicyclo[4.1.0]heptane
CID 126699218
[(E)-3-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-yl)prop-1-enyl]-trimethylsilane
CID 168948880

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxaborole?
The IUPAC name of (3aS,6aR)-2-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxaborole (CID 156682327) is (3aS,6aR)-2-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxaborole.
What is the SMILES notation for (3aS,6aR)-2-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxaborole?
The canonical SMILES for (3aS,6aR)-2-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxaborole is CC(C)(C)B1O[C@H]2CCC[C@H]2O1.
What is the InChIKey of (3aS,6aR)-2-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxaborole?
The InChIKey is YSRRNTAFFLYZNX-OCAPTIKFSA-N. The full InChI is InChI=1S/C9H17BO2/c1-9(2,3)10-11-7-5-4-6-8(7)12-10/h7-8H,4-6H2,1-3H3/t7-,8+.
What are the key properties of (3aS,6aR)-2-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxaborole?
(3aS,6aR)-2-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxaborole has a molecular weight of 168.05 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxaborole is sourced from PubChem (CID 156682327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).