(3aR,7aR)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran

C10H17BrO — CID 134858953

IUPAC(3aR,7aR)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran
SMILESCC1(CBr)C[C@H]2CCCC[C@H]2O1
InChIInChI=1S/C10H17BrO/c1-10(7-11)6-8-4-2-3-5-9(8)12-10/h8-9H,2-7H2,1H3/t8-,9-,10?/m1/s1
InChIKeyCDQLBICBRHZNDY-MGRQHWMJSA-N
MW233.15 g/mol
LogP3.12
Rot. Bonds1

About (3aR,7aR)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran

(3aR,7aR)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran (PubChem CID 134858953) has the molecular formula C10H17BrO and a molecular weight of 233.15 g/mol. Its IUPAC name is (3aR,7aR)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran.

Molecular Properties

Compound Name(3aR,7aR)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran
PubChem CID134858953
Molecular FormulaC10H17BrO
Molecular Weight233.15 g/mol
Exact Mass232.05
IUPAC Name(3aR,7aR)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran
SMILESCC1(CBr)C[C@H]2CCCC[C@H]2O1
InChIInChI=1S/C10H17BrO/c1-10(7-11)6-8-4-2-3-5-9(8)12-10/h8-9H,2-7H2,1H3/t8-,9-,10?/m1/s1
InChIKeyCDQLBICBRHZNDY-MGRQHWMJSA-N
XLogP3.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran?
The IUPAC name of (3aR,7aR)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran (CID 134858953) is (3aR,7aR)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran.
What is the SMILES notation for (3aR,7aR)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran?
The canonical SMILES for (3aR,7aR)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran is CC1(CBr)C[C@H]2CCCC[C@H]2O1.
What is the InChIKey of (3aR,7aR)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran?
The InChIKey is CDQLBICBRHZNDY-MGRQHWMJSA-N. The full InChI is InChI=1S/C10H17BrO/c1-10(7-11)6-8-4-2-3-5-9(8)12-10/h8-9H,2-7H2,1H3/t8-,9-,10?/m1/s1.
What are the key properties of (3aR,7aR)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran?
(3aR,7aR)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran has a molecular weight of 233.15 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(bromomethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran is sourced from PubChem (CID 134858953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).