(3,5-dibromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone

C16H18Br2O3 — CID 107977143

IUPAC(3,5-dibromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1cc(Br)cc(Br)c1)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H18Br2O3/c17-13-7-12(8-14(18)9-13)15(19)11-1-4-21-16(10-11)2-5-20-6-3-16/h7-9,11H,1-6,10H2
InChIKeyBHUSQBUXUNCRTC-UHFFFAOYSA-N
MW418.13 g/mol
LogP4.37
Rot. Bonds2

About (3,5-dibromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone

(3,5-dibromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone (PubChem CID 107977143) has the molecular formula C16H18Br2O3 and a molecular weight of 418.13 g/mol. Its IUPAC name is (3,5-dibromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(3,5-dibromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
PubChem CID107977143
Molecular FormulaC16H18Br2O3
Molecular Weight418.13 g/mol
Exact Mass415.96
IUPAC Name(3,5-dibromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1cc(Br)cc(Br)c1)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H18Br2O3/c17-13-7-12(8-14(18)9-13)15(19)11-1-4-21-16(10-11)2-5-20-6-3-16/h7-9,11H,1-6,10H2
InChIKeyBHUSQBUXUNCRTC-UHFFFAOYSA-N
XLogP4.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.13
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79909445
(3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 82789411
(2,6-dimethyl-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 107502445
(4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 114329724
(3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79912670
1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone
CID 79908392
(3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79908902
(2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784620
(3,5-difluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 79913940
1,9-dioxaspiro[5.5]undecan-4-yl(furan-2-yl)methanone
CID 79921773
(2,6-difluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79909705
(5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 114885073

Frequently Asked Questions

What is the IUPAC name of (3,5-dibromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (3,5-dibromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone (CID 107977143) is (3,5-dibromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (3,5-dibromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (3,5-dibromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone is O=C(c1cc(Br)cc(Br)c1)C1CCOC2(CCOCC2)C1.
What is the InChIKey of (3,5-dibromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is BHUSQBUXUNCRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Br2O3/c17-13-7-12(8-14(18)9-13)15(19)11-1-4-21-16(10-11)2-5-20-6-3-16/h7-9,11H,1-6,10H2.
What are the key properties of (3,5-dibromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
(3,5-dibromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 418.13 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 107977143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).