(3S)-3-(3-bromopropyl)-1,4-dioxaspiro[4.5]decane

C11H19BrO2 — CID 11817886

IUPAC(3S)-3-(3-bromopropyl)-1,4-dioxaspiro[4.5]decane
SMILESBrCCC[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C11H19BrO2/c12-8-4-5-10-9-13-11(14-10)6-2-1-3-7-11/h10H,1-9H2/t10-/m0/s1
InChIKeyXNVTXFPEIXRRNK-JTQLQIEISA-N
MW263.17 g/mol
LogP3.24
Rot. Bonds3

About (3S)-3-(3-bromopropyl)-1,4-dioxaspiro[4.5]decane

(3S)-3-(3-bromopropyl)-1,4-dioxaspiro[4.5]decane (PubChem CID 11817886) has the molecular formula C11H19BrO2 and a molecular weight of 263.17 g/mol. Its IUPAC name is (3S)-3-(3-bromopropyl)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-3-(3-bromopropyl)-1,4-dioxaspiro[4.5]decane
PubChem CID11817886
Molecular FormulaC11H19BrO2
Molecular Weight263.17 g/mol
Exact Mass262.06
IUPAC Name(3S)-3-(3-bromopropyl)-1,4-dioxaspiro[4.5]decane
SMILESBrCCC[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C11H19BrO2/c12-8-4-5-10-9-13-11(14-10)6-2-1-3-7-11/h10H,1-9H2/t10-/m0/s1
InChIKeyXNVTXFPEIXRRNK-JTQLQIEISA-N
XLogP3.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1,4-dioxaspiro[4.4]nonan-3-yl)butan-1-amine
CID 58527524
3-propyl-1,4-dioxaspiro[4.4]nonane
CID 14592507
(3S)-3-ethyl-1,4-dioxaspiro[4.5]decane
CID 129156956
2-(1,4-dioxaspiro[4.4]nonan-3-yl)acetonitrile
CID 55270226
3-ethyl-1,4-dioxaspiro[4.4]nonane
CID 20802298
methyl 9-(1,4-dioxaspiro[4.4]nonan-3-yl)nonanoate
CID 15103364
(4R)-4-(8-bromooctyl)-2,2-dimethyl-1,3-dioxolane
CID 15540488
4-(5-bromopentyl)-2,2-dimethyl-1,3-dioxolane
CID 13151642
2-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]guanidine
CID 45356255
2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]ethyl methanesulfonate
CID 145095983
1-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-methylpiperidin-1-ium iodide
CID 44660006
N'-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]ethane-1,2-diamine
CID 2056580

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-bromopropyl)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of (3S)-3-(3-bromopropyl)-1,4-dioxaspiro[4.5]decane (CID 11817886) is (3S)-3-(3-bromopropyl)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for (3S)-3-(3-bromopropyl)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for (3S)-3-(3-bromopropyl)-1,4-dioxaspiro[4.5]decane is BrCCC[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of (3S)-3-(3-bromopropyl)-1,4-dioxaspiro[4.5]decane?
The InChIKey is XNVTXFPEIXRRNK-JTQLQIEISA-N. The full InChI is InChI=1S/C11H19BrO2/c12-8-4-5-10-9-13-11(14-10)6-2-1-3-7-11/h10H,1-9H2/t10-/m0/s1.
What are the key properties of (3S)-3-(3-bromopropyl)-1,4-dioxaspiro[4.5]decane?
(3S)-3-(3-bromopropyl)-1,4-dioxaspiro[4.5]decane has a molecular weight of 263.17 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-bromopropyl)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 11817886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).