(7S)-7-(bromomethyl)-2-methyl-6-oxaspiro[3.4]octane

C9H15BrO — CID 125456550

IUPAC(7S)-7-(bromomethyl)-2-methyl-6-oxaspiro[3.4]octane
SMILESCC1CC2(CO[C@H](CBr)C2)C1
InChIInChI=1S/C9H15BrO/c1-7-2-9(3-7)4-8(5-10)11-6-9/h7-8H,2-6H2,1H3/t7?,8-,9?/m0/s1
InChIKeyOFGPYXACYGFLMA-MGURRDGZSA-N
MW219.12 g/mol
LogP2.59
Rot. Bonds1

About (7S)-7-(bromomethyl)-2-methyl-6-oxaspiro[3.4]octane

(7S)-7-(bromomethyl)-2-methyl-6-oxaspiro[3.4]octane (PubChem CID 125456550) has the molecular formula C9H15BrO and a molecular weight of 219.12 g/mol. Its IUPAC name is (7S)-7-(bromomethyl)-2-methyl-6-oxaspiro[3.4]octane.

Molecular Properties

Compound Name(7S)-7-(bromomethyl)-2-methyl-6-oxaspiro[3.4]octane
PubChem CID125456550
Molecular FormulaC9H15BrO
Molecular Weight219.12 g/mol
Exact Mass218.03
IUPAC Name(7S)-7-(bromomethyl)-2-methyl-6-oxaspiro[3.4]octane
SMILESCC1CC2(CO[C@H](CBr)C2)C1
InChIInChI=1S/C9H15BrO/c1-7-2-9(3-7)4-8(5-10)11-6-9/h7-8H,2-6H2,1H3/t7?,8-,9?/m0/s1
InChIKeyOFGPYXACYGFLMA-MGURRDGZSA-N
XLogP2.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.12
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(7R)-7-(bromomethyl)-2-methyl-6-oxaspiro[3.4]octane
CID 125456552
7-(iodomethyl)-2-methyl-6-oxaspiro[3.4]octane
CID 131408680
(3R)-3-(bromomethyl)-2-oxaspiro[4.4]nonane
CID 125455820
(3S,5R)-3-(bromomethyl)-2,7-dioxaspiro[4.4]nonane
CID 125455903
2-(bromomethyl)-5,5-dimethyloxane
CID 134690899
ethane;6-methyl-2-oxaspiro[3.3]heptane
CID 144747206
2,6-dimethylspiro[3.3]heptane
CID 21304360
3-ethyl-2-oxaspiro[4.5]decane
CID 102162651
(2,2-difluoro-6-oxaspiro[3.4]octan-7-yl)methanol
CID 162422509
(6R)-6-(iodomethyl)-5-oxaspiro[2.4]heptane
CID 125455243
2-bromo-5-(bromomethyl)-3,3-dimethyloxolane
CID 10355860
ethane;2-methyl-7-oxaspiro[3.5]nonane
CID 144747152

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(bromomethyl)-2-methyl-6-oxaspiro[3.4]octane?
The IUPAC name of (7S)-7-(bromomethyl)-2-methyl-6-oxaspiro[3.4]octane (CID 125456550) is (7S)-7-(bromomethyl)-2-methyl-6-oxaspiro[3.4]octane.
What is the SMILES notation for (7S)-7-(bromomethyl)-2-methyl-6-oxaspiro[3.4]octane?
The canonical SMILES for (7S)-7-(bromomethyl)-2-methyl-6-oxaspiro[3.4]octane is CC1CC2(CO[C@H](CBr)C2)C1.
What is the InChIKey of (7S)-7-(bromomethyl)-2-methyl-6-oxaspiro[3.4]octane?
The InChIKey is OFGPYXACYGFLMA-MGURRDGZSA-N. The full InChI is InChI=1S/C9H15BrO/c1-7-2-9(3-7)4-8(5-10)11-6-9/h7-8H,2-6H2,1H3/t7?,8-,9?/m0/s1.
What are the key properties of (7S)-7-(bromomethyl)-2-methyl-6-oxaspiro[3.4]octane?
(7S)-7-(bromomethyl)-2-methyl-6-oxaspiro[3.4]octane has a molecular weight of 219.12 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(bromomethyl)-2-methyl-6-oxaspiro[3.4]octane is sourced from PubChem (CID 125456550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).