[3-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol

C16H21BrO4 — CID 79899075

IUPAC[3-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol
SMILESOCc1cccc(Br)c1OC1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H21BrO4/c17-14-3-1-2-12(11-18)15(14)21-13-4-7-20-16(10-13)5-8-19-9-6-16/h1-3,13,18H,4-11H2
InChIKeyCGJPVAPJVNKFQI-UHFFFAOYSA-N
MW357.24 g/mol
LogP3.05
Rot. Bonds3

About [3-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol

[3-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol (PubChem CID 79899075) has the molecular formula C16H21BrO4 and a molecular weight of 357.24 g/mol. Its IUPAC name is [3-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol.

Molecular Properties

Compound Name[3-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol
PubChem CID79899075
Molecular FormulaC16H21BrO4
Molecular Weight357.24 g/mol
Exact Mass356.06
IUPAC Name[3-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol
SMILESOCc1cccc(Br)c1OC1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H21BrO4/c17-14-3-1-2-12(11-18)15(14)21-13-4-7-20-16(10-13)5-8-19-9-6-16/h1-3,13,18H,4-11H2
InChIKeyCGJPVAPJVNKFQI-UHFFFAOYSA-N
XLogP3.05
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol with MolForge

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Related Compounds

[3-bromo-2-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]methanol
CID 79894610
[3-bromo-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]methanamine
CID 79904447
4-[2-bromo-6-(bromomethyl)phenoxy]-1-oxaspiro[5.5]undecane
CID 79900229
4-(2-bromophenoxy)-1,9-dioxaspiro[5.5]undecane
CID 79905383
[3-ethoxy-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]methanol
CID 79899040
[3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol
CID 79894680
[2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-5-methylphenyl]methanol
CID 79899358
2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-3-fluoroaniline
CID 104831207
2-[2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]ethanamine
CID 79908190
1-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-methylphenyl]-N-methylmethanamine
CID 115952199
[4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-3-fluorophenyl]methanol
CID 107690992
2-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-methylphenyl]ethanamine
CID 115957697

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol?
The IUPAC name of [3-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol (CID 79899075) is [3-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol.
What is the SMILES notation for [3-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol?
The canonical SMILES for [3-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol is OCc1cccc(Br)c1OC1CCOC2(CCOCC2)C1.
What is the InChIKey of [3-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol?
The InChIKey is CGJPVAPJVNKFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO4/c17-14-3-1-2-12(11-18)15(14)21-13-4-7-20-16(10-13)5-8-19-9-6-16/h1-3,13,18H,4-11H2.
What are the key properties of [3-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol?
[3-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol has a molecular weight of 357.24 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol is sourced from PubChem (CID 79899075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).