(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

C76H154B8O20 — CID 159068028

About (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

(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 (PubChem CID 159068028) has the molecular formula C76H154B8O20 and a molecular weight of 1474.54 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159068028
• Molecular Formula: C76H154B8O20
• Molecular Weight: 1474.54 g/mol
• Exact Mass: 1475.18
• IUPAC Name: (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
• SMILES: C.CC(C)(C)B1OC(C)(C)C(C)(C)O1.CC(C)(C)B1OCCCO1.CC(C)(C)B1OCCO1.CC(C)(C)B1O[C@H]2CCCC[C@H]2O1.CC(C)(C)B1O[C@H]2CCC[C@H]2O1.CC(C)[C@H]1OB(C(C)(C)C)O[C@@H]1C(C)C.CC1(C)CC(C)(C)OB(C(C)(C)C)O1.C[C@@H]1OB(C(C)(C)C)O[C@H]1C.O=C=O.O=C=O
• InChI: InChI=1S/C12H25BO2.C11H23BO2.C10H19BO2.C10H21BO2.C9H17BO2.C8H17BO2.C7H15BO2.C6H13BO2.2CO2.CH4/c1-8(2)10-11(9(3)4)15-13(14-10)12(5,6)7;1-9(2,3)12-13-10(4,5)8-11(6,7)14-12;1-10(2,3)11-12-8-6-4-5-7-9(8)13-11;1-8(2,3)11-12-9(4,5)10(6,7)13-11;1-9(2,3)10-11-7-5-4-6-8(7)12-10;1-6-7(2)11-9(10-6)8(3,4)5;1-7(2,3)8-9-5-4-6-10-8;1-6(2,3)7-8-4-5-9-7;2*2-1-3;/h8-11H,1-7H3;8H2,1-7H3;8-9H,4-7H2,1-3H3;1-7H3;7-8H,4-6H2,1-3H3;6-7H,1-5H3;4-6H2,1-3H3;4-5H2,1-3H3;;;1H4/t10-,11-;;8-,9+;;7-,8+;6-,7-;;;;;/m1....0...../s1
• InChIKey: JZHLRKPPYJCZPH-NAZDYBPWSA-N
• XLogP: 18.99
• TPSA: 215.96 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1474.54
LogP ≤ 5	18.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C.CC(C)(C)B1OC(C)(C)C(C)(C)O1.CC(C)(C)B1OCCCO1.CC(C)(C)B1OCCO1.CC(C)(C)B1O[C@H]2CCCC[C@H]2O1.CC(C)(C)B1O[C@H]2CCC[C@H]2O1.CC(C)[C@H]1OB(C(C)(C)C)O[C@@H]1C(C)C.CC1(C)CC(C)(C)OB(C(C)(C)C)O1.C[C@@H]1OB(C(C)(C)C)O[C@H]1C.O=C=O.O=C=O.

What is the InChIKey of (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?

The InChIKey is JZHLRKPPYJCZPH-NAZDYBPWSA-N. The full InChI is InChI=1S/C12H25BO2.C11H23BO2.C10H19BO2.C10H21BO2.C9H17BO2.C8H17BO2.C7H15BO2.C6H13BO2.2CO2.CH4/c1-8(2)10-11(9(3)4)15-13(14-10)12(5,6)7;1-9(2,3)12-13-10(4,5)8-11(6,7)14-12;1-10(2,3)11-12-8-6-4-5-7-9(8)13-11;1-8(2,3)11-12-9(4,5)10(6,7)13-11;1-9(2,3)10-11-7-5-4-6-8(7)12-10;1-6-7(2)11-9(10-6)8(3,4)5;1-7(2,3)8-9-5-4-6-10-8;1-6(2,3)7-8-4-5-9-7;2*2-1-3;/h8-11H,1-7H3;8H2,1-7H3;8-9H,4-7H2,1-3H3;1-7H3;7-8H,4-6H2,1-3H3;6-7H,1-5H3;4-6H2,1-3H3;4-5H2,1-3H3;;;1H4/t10-,11-;;8-,9+;;7-,8+;6-,7-;;;;;/m1....0...../s1.

What are the key properties of (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?

(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 has a molecular weight of 1474.54 g/mol, XLogP of 18.99, 2 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 159068028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).