(3aS,7aR)-3a-methyl-2-(3-methylbutyl)-4-propan-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]dioxaborole

C15H29BO2 — CID 143778501

IUPAC(3aS,7aR)-3a-methyl-2-(3-methylbutyl)-4-propan-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]dioxaborole
SMILESCC(C)CCB1O[C@@H]2CCCC(C(C)C)[C@]2(C)O1
InChIInChI=1S/C15H29BO2/c1-11(2)9-10-16-17-14-8-6-7-13(12(3)4)15(14,5)18-16/h11-14H,6-10H2,1-5H3/t13?,14-,15+/m1/s1
InChIKeyHKPBMMCSYPLRFL-DMJDIKPUSA-N
MW252.21 g/mol
LogP4.15
Rot. Bonds4

About (3aS,7aR)-3a-methyl-2-(3-methylbutyl)-4-propan-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]dioxaborole

(3aS,7aR)-3a-methyl-2-(3-methylbutyl)-4-propan-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]dioxaborole (PubChem CID 143778501) has the molecular formula C15H29BO2 and a molecular weight of 252.21 g/mol. Its IUPAC name is (3aS,7aR)-3a-methyl-2-(3-methylbutyl)-4-propan-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]dioxaborole.

Molecular Properties

Compound Name(3aS,7aR)-3a-methyl-2-(3-methylbutyl)-4-propan-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]dioxaborole
PubChem CID143778501
Molecular FormulaC15H29BO2
Molecular Weight252.21 g/mol
Exact Mass252.23
IUPAC Name(3aS,7aR)-3a-methyl-2-(3-methylbutyl)-4-propan-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]dioxaborole
SMILESCC(C)CCB1O[C@@H]2CCCC(C(C)C)[C@]2(C)O1
InChIInChI=1S/C15H29BO2/c1-11(2)9-10-16-17-14-8-6-7-13(12(3)4)15(14,5)18-16/h11-14H,6-10H2,1-5H3/t13?,14-,15+/m1/s1
InChIKeyHKPBMMCSYPLRFL-DMJDIKPUSA-N
XLogP4.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a-methyl-2-(3-methylbutyl)-4-propan-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]dioxaborole?
The IUPAC name of (3aS,7aR)-3a-methyl-2-(3-methylbutyl)-4-propan-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]dioxaborole (CID 143778501) is (3aS,7aR)-3a-methyl-2-(3-methylbutyl)-4-propan-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]dioxaborole.
What is the SMILES notation for (3aS,7aR)-3a-methyl-2-(3-methylbutyl)-4-propan-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]dioxaborole?
The canonical SMILES for (3aS,7aR)-3a-methyl-2-(3-methylbutyl)-4-propan-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]dioxaborole is CC(C)CCB1O[C@@H]2CCCC(C(C)C)[C@]2(C)O1.
What is the InChIKey of (3aS,7aR)-3a-methyl-2-(3-methylbutyl)-4-propan-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]dioxaborole?
The InChIKey is HKPBMMCSYPLRFL-DMJDIKPUSA-N. The full InChI is InChI=1S/C15H29BO2/c1-11(2)9-10-16-17-14-8-6-7-13(12(3)4)15(14,5)18-16/h11-14H,6-10H2,1-5H3/t13?,14-,15+/m1/s1.
What are the key properties of (3aS,7aR)-3a-methyl-2-(3-methylbutyl)-4-propan-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]dioxaborole?
(3aS,7aR)-3a-methyl-2-(3-methylbutyl)-4-propan-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]dioxaborole has a molecular weight of 252.21 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a-methyl-2-(3-methylbutyl)-4-propan-2-yl-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]dioxaborole is sourced from PubChem (CID 143778501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).