(9S,10R)-10-bromo-9-methyl-7,8,12-trioxaspiro[5.6]dodecane

C10H17BrO3 — CID 10778065

IUPAC(9S,10R)-10-bromo-9-methyl-7,8,12-trioxaspiro[5.6]dodecane
SMILESC[C@@H]1OOC2(CCCCC2)OC[C@H]1Br
InChIInChI=1S/C10H17BrO3/c1-8-9(11)7-12-10(14-13-8)5-3-2-4-6-10/h8-9H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeyDZCHCBQHKUPQAE-DTWKUNHWSA-N
MW265.15 g/mol
LogP2.78
Rot. Bonds

About (9S,10R)-10-bromo-9-methyl-7,8,12-trioxaspiro[5.6]dodecane

(9S,10R)-10-bromo-9-methyl-7,8,12-trioxaspiro[5.6]dodecane (PubChem CID 10778065) has the molecular formula C10H17BrO3 and a molecular weight of 265.15 g/mol. Its IUPAC name is (9S,10R)-10-bromo-9-methyl-7,8,12-trioxaspiro[5.6]dodecane.

Molecular Properties

Compound Name(9S,10R)-10-bromo-9-methyl-7,8,12-trioxaspiro[5.6]dodecane
PubChem CID10778065
Molecular FormulaC10H17BrO3
Molecular Weight265.15 g/mol
Exact Mass264.04
IUPAC Name(9S,10R)-10-bromo-9-methyl-7,8,12-trioxaspiro[5.6]dodecane
SMILESC[C@@H]1OOC2(CCCCC2)OC[C@H]1Br
InChIInChI=1S/C10H17BrO3/c1-8-9(11)7-12-10(14-13-8)5-3-2-4-6-10/h8-9H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeyDZCHCBQHKUPQAE-DTWKUNHWSA-N
XLogP2.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-oxaspiro[3.5]nonane
CID 10855548
8-(2-hydroperoxypropan-2-yl)-6,7,10-trioxaspiro[4.5]decane
CID 134896179
3-ethenyl-9-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 143254368
(3S)-3-ethyl-1,4-dioxaspiro[4.5]decane
CID 129156956
3-ethyl-1,2,4-trioxaspiro[4.5]decane
CID 15040523
3-[2-(4-cyclooctylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 131737661
3-[2-(4-cyclohexylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 173241216
3-methyl-1,5-dioxa-8-azaspiro[5.5]undecane
CID 112548499
3-[1-(4-fluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 14784680
3-ethyl-1,4-dioxaspiro[4.4]nonane
CID 20802298
1,4-dioxaspiro[4.5]decane;ethane
CID 143191896
3-hydroperoxy-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 10560108

Frequently Asked Questions

What is the IUPAC name of (9S,10R)-10-bromo-9-methyl-7,8,12-trioxaspiro[5.6]dodecane?
The IUPAC name of (9S,10R)-10-bromo-9-methyl-7,8,12-trioxaspiro[5.6]dodecane (CID 10778065) is (9S,10R)-10-bromo-9-methyl-7,8,12-trioxaspiro[5.6]dodecane.
What is the SMILES notation for (9S,10R)-10-bromo-9-methyl-7,8,12-trioxaspiro[5.6]dodecane?
The canonical SMILES for (9S,10R)-10-bromo-9-methyl-7,8,12-trioxaspiro[5.6]dodecane is C[C@@H]1OOC2(CCCCC2)OC[C@H]1Br.
What is the InChIKey of (9S,10R)-10-bromo-9-methyl-7,8,12-trioxaspiro[5.6]dodecane?
The InChIKey is DZCHCBQHKUPQAE-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H17BrO3/c1-8-9(11)7-12-10(14-13-8)5-3-2-4-6-10/h8-9H,2-7H2,1H3/t8-,9+/m0/s1.
What are the key properties of (9S,10R)-10-bromo-9-methyl-7,8,12-trioxaspiro[5.6]dodecane?
(9S,10R)-10-bromo-9-methyl-7,8,12-trioxaspiro[5.6]dodecane has a molecular weight of 265.15 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R)-10-bromo-9-methyl-7,8,12-trioxaspiro[5.6]dodecane is sourced from PubChem (CID 10778065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).