(3aS,4R,6S,7aR)-4,5,5,6-tetramethyl-2-(2-methylpropyl)-4,6,7,7a-tetrahydro-3aH-benzo[d][1,3,2]dioxaborole

C14H27BO2 — CID 125415623

IUPAC(3aS,4R,6S,7aR)-4,5,5,6-tetramethyl-2-(2-methylpropyl)-4,6,7,7a-tetrahydro-3aH-benzo[d][1,3,2]dioxaborole
SMILESCC(C)CB1O[C@@H]2[C@@H](C[C@H](C)C(C)(C)[C@H]2C)O1
InChIInChI=1S/C14H27BO2/c1-9(2)8-15-16-12-7-10(3)14(5,6)11(4)13(12)17-15/h9-13H,7-8H2,1-6H3/t10-,11-,12+,13-/m0/s1
InChIKeyFSLHRFDKZYYZFA-RVMXOQNASA-N
MW238.18 g/mol
LogP3.62
Rot. Bonds2

About (3aS,4R,6S,7aR)-4,5,5,6-tetramethyl-2-(2-methylpropyl)-4,6,7,7a-tetrahydro-3aH-benzo[d][1,3,2]dioxaborole

(3aS,4R,6S,7aR)-4,5,5,6-tetramethyl-2-(2-methylpropyl)-4,6,7,7a-tetrahydro-3aH-benzo[d][1,3,2]dioxaborole (PubChem CID 125415623) has the molecular formula C14H27BO2 and a molecular weight of 238.18 g/mol. Its IUPAC name is (3aS,4R,6S,7aR)-4,5,5,6-tetramethyl-2-(2-methylpropyl)-4,6,7,7a-tetrahydro-3aH-benzo[d][1,3,2]dioxaborole.

Molecular Properties

Compound Name(3aS,4R,6S,7aR)-4,5,5,6-tetramethyl-2-(2-methylpropyl)-4,6,7,7a-tetrahydro-3aH-benzo[d][1,3,2]dioxaborole
PubChem CID125415623
Molecular FormulaC14H27BO2
Molecular Weight238.18 g/mol
Exact Mass238.21
IUPAC Name(3aS,4R,6S,7aR)-4,5,5,6-tetramethyl-2-(2-methylpropyl)-4,6,7,7a-tetrahydro-3aH-benzo[d][1,3,2]dioxaborole
SMILESCC(C)CB1O[C@@H]2[C@@H](C[C@H](C)C(C)(C)[C@H]2C)O1
InChIInChI=1S/C14H27BO2/c1-9(2)8-15-16-12-7-10(3)14(5,6)11(4)13(12)17-15/h9-13H,7-8H2,1-6H3/t10-,11-,12+,13-/m0/s1
InChIKeyFSLHRFDKZYYZFA-RVMXOQNASA-N
XLogP3.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.18
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,4R,6S,7aR)-4,5,5,6-tetramethyl-2-(2-methylpropyl)-4,6,7,7a-tetrahydro-3aH-benzo[d][1,3,2]dioxaborole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S,7aR)-4,5,5,6-tetramethyl-2-(2-methylpropyl)-4,6,7,7a-tetrahydro-3aH-benzo[d][1,3,2]dioxaborole?
The IUPAC name of (3aS,4R,6S,7aR)-4,5,5,6-tetramethyl-2-(2-methylpropyl)-4,6,7,7a-tetrahydro-3aH-benzo[d][1,3,2]dioxaborole (CID 125415623) is (3aS,4R,6S,7aR)-4,5,5,6-tetramethyl-2-(2-methylpropyl)-4,6,7,7a-tetrahydro-3aH-benzo[d][1,3,2]dioxaborole.
What is the SMILES notation for (3aS,4R,6S,7aR)-4,5,5,6-tetramethyl-2-(2-methylpropyl)-4,6,7,7a-tetrahydro-3aH-benzo[d][1,3,2]dioxaborole?
The canonical SMILES for (3aS,4R,6S,7aR)-4,5,5,6-tetramethyl-2-(2-methylpropyl)-4,6,7,7a-tetrahydro-3aH-benzo[d][1,3,2]dioxaborole is CC(C)CB1O[C@@H]2[C@@H](C[C@H](C)C(C)(C)[C@H]2C)O1.
What is the InChIKey of (3aS,4R,6S,7aR)-4,5,5,6-tetramethyl-2-(2-methylpropyl)-4,6,7,7a-tetrahydro-3aH-benzo[d][1,3,2]dioxaborole?
The InChIKey is FSLHRFDKZYYZFA-RVMXOQNASA-N. The full InChI is InChI=1S/C14H27BO2/c1-9(2)8-15-16-12-7-10(3)14(5,6)11(4)13(12)17-15/h9-13H,7-8H2,1-6H3/t10-,11-,12+,13-/m0/s1.
What are the key properties of (3aS,4R,6S,7aR)-4,5,5,6-tetramethyl-2-(2-methylpropyl)-4,6,7,7a-tetrahydro-3aH-benzo[d][1,3,2]dioxaborole?
(3aS,4R,6S,7aR)-4,5,5,6-tetramethyl-2-(2-methylpropyl)-4,6,7,7a-tetrahydro-3aH-benzo[d][1,3,2]dioxaborole has a molecular weight of 238.18 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,7aR)-4,5,5,6-tetramethyl-2-(2-methylpropyl)-4,6,7,7a-tetrahydro-3aH-benzo[d][1,3,2]dioxaborole is sourced from PubChem (CID 125415623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).