(2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone

C17H21BrO3 — CID 115784620

IUPAC(2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
SMILESCc1ccc(Br)c(C(=O)C2CCOC3(CCOCC3)C2)c1
InChIInChI=1S/C17H21BrO3/c1-12-2-3-15(18)14(10-12)16(19)13-4-7-21-17(11-13)5-8-20-9-6-17/h2-3,10,13H,4-9,11H2,1H3
InChIKeyMINMISXNWNEMIE-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.92
Rot. Bonds2

About (2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone

(2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone (PubChem CID 115784620) has the molecular formula C17H21BrO3 and a molecular weight of 353.26 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
PubChem CID115784620
Molecular FormulaC17H21BrO3
Molecular Weight353.26 g/mol
Exact Mass352.07
IUPAC Name(2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
SMILESCc1ccc(Br)c(C(=O)C2CCOC3(CCOCC3)C2)c1
InChIInChI=1S/C17H21BrO3/c1-12-2-3-15(18)14(10-12)16(19)13-4-7-21-17(11-13)5-8-20-9-6-17/h2-3,10,13H,4-9,11H2,1H3
InChIKeyMINMISXNWNEMIE-UHFFFAOYSA-N
XLogP3.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784636
(5-amino-2-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 116602799
(2-fluoro-5-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787788
(2-fluoro-4-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787768
(2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 106865081
(3,5-dibromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 107977143
(2-bromo-5-methylphenyl)-(oxan-3-yl)methanone
CID 107138551
(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
(5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 114885073
(3-bromo-2-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 115783936

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone (CID 115784620) is (2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone is Cc1ccc(Br)c(C(=O)C2CCOC3(CCOCC3)C2)c1.
What is the InChIKey of (2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is MINMISXNWNEMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrO3/c1-12-2-3-15(18)14(10-12)16(19)13-4-7-21-17(11-13)5-8-20-9-6-17/h2-3,10,13H,4-9,11H2,1H3.
What are the key properties of (2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
(2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 353.26 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 115784620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).