2-(3-bromo-2-methyl-3-phenylpropyl)-1-oxaspiro[4.5]decane

C19H27BrO — CID 102899979

IUPAC2-(3-bromo-2-methyl-3-phenylpropyl)-1-oxaspiro[4.5]decane
SMILESCC(CC1CCC2(CCCCC2)O1)C(Br)c1ccccc1
InChIInChI=1S/C19H27BrO/c1-15(18(20)16-8-4-2-5-9-16)14-17-10-13-19(21-17)11-6-3-7-12-19/h2,4-5,8-9,15,17-18H,3,6-7,10-14H2,1H3
InChIKeyCNCCHBUCUPNMBN-UHFFFAOYSA-N
MW351.33 g/mol
LogP6.03
Rot. Bonds4

About 2-(3-bromo-2-methyl-3-phenylpropyl)-1-oxaspiro[4.5]decane

2-(3-bromo-2-methyl-3-phenylpropyl)-1-oxaspiro[4.5]decane (PubChem CID 102899979) has the molecular formula C19H27BrO and a molecular weight of 351.33 g/mol. Its IUPAC name is 2-(3-bromo-2-methyl-3-phenylpropyl)-1-oxaspiro[4.5]decane.

Molecular Properties

Compound Name2-(3-bromo-2-methyl-3-phenylpropyl)-1-oxaspiro[4.5]decane
PubChem CID102899979
Molecular FormulaC19H27BrO
Molecular Weight351.33 g/mol
Exact Mass350.12
IUPAC Name2-(3-bromo-2-methyl-3-phenylpropyl)-1-oxaspiro[4.5]decane
SMILESCC(CC1CCC2(CCCCC2)O1)C(Br)c1ccccc1
InChIInChI=1S/C19H27BrO/c1-15(18(20)16-8-4-2-5-9-16)14-17-10-13-19(21-17)11-6-3-7-12-19/h2,4-5,8-9,15,17-18H,3,6-7,10-14H2,1H3
InChIKeyCNCCHBUCUPNMBN-UHFFFAOYSA-N
XLogP6.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.33
LogP ≤ 56.03
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

2-(3-chloro-2-methylbutyl)-1-oxaspiro[4.5]decane
CID 102899907
2-methyl-3-(1-oxaspiro[4.4]nonan-2-yl)-1-phenylpropan-1-one
CID 102898959
2-(2-benzyl-3-bromopropyl)-1-oxaspiro[4.5]decane
CID 102902178
2-[2-(1-bromoethyl)-3-methylbutyl]-1-oxaspiro[4.4]nonane
CID 102899958
2-(3-methylphenyl)-3-(1-oxaspiro[4.4]nonan-2-yl)propanoic acid
CID 102899325
2-benzyl-3-(1-oxaspiro[4.4]nonan-2-yl)propan-1-amine
CID 102900183
1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine
CID 102901168
N-(1-oxaspiro[4.5]decan-2-ylmethyl)-1-pyridin-3-ylethanamine
CID 102848150
2-[3-chloro-2-(2-chlorophenyl)propyl]-1-oxaspiro[4.5]decane
CID 102902317
(1S)-1-(3-methylphenyl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 102897573
2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)benzoic acid
CID 102896253
2-methyl-1-(1-oxaspiro[4.5]decan-2-yl)-N-propylpentan-3-amine
CID 102899086

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methyl-3-phenylpropyl)-1-oxaspiro[4.5]decane?
The IUPAC name of 2-(3-bromo-2-methyl-3-phenylpropyl)-1-oxaspiro[4.5]decane (CID 102899979) is 2-(3-bromo-2-methyl-3-phenylpropyl)-1-oxaspiro[4.5]decane.
What is the SMILES notation for 2-(3-bromo-2-methyl-3-phenylpropyl)-1-oxaspiro[4.5]decane?
The canonical SMILES for 2-(3-bromo-2-methyl-3-phenylpropyl)-1-oxaspiro[4.5]decane is CC(CC1CCC2(CCCCC2)O1)C(Br)c1ccccc1.
What is the InChIKey of 2-(3-bromo-2-methyl-3-phenylpropyl)-1-oxaspiro[4.5]decane?
The InChIKey is CNCCHBUCUPNMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrO/c1-15(18(20)16-8-4-2-5-9-16)14-17-10-13-19(21-17)11-6-3-7-12-19/h2,4-5,8-9,15,17-18H,3,6-7,10-14H2,1H3.
What are the key properties of 2-(3-bromo-2-methyl-3-phenylpropyl)-1-oxaspiro[4.5]decane?
2-(3-bromo-2-methyl-3-phenylpropyl)-1-oxaspiro[4.5]decane has a molecular weight of 351.33 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methyl-3-phenylpropyl)-1-oxaspiro[4.5]decane is sourced from PubChem (CID 102899979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).