(2-bromo-5-methoxyphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol

C16H21BrO4 — CID 105116300

IUPAC(2-bromo-5-methoxyphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
SMILESCOc1ccc(Br)c(C(O)C2CCOC3(CCOC3)C2)c1
InChIInChI=1S/C16H21BrO4/c1-19-12-2-3-14(17)13(8-12)15(18)11-4-6-21-16(9-11)5-7-20-10-16/h2-3,8,11,15,18H,4-7,9-10H2,1H3
InChIKeyOPJXSDTVMAKTQJ-UHFFFAOYSA-N
MW357.24 g/mol
LogP3.08
Rot. Bonds3

About (2-bromo-5-methoxyphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol

(2-bromo-5-methoxyphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol (PubChem CID 105116300) has the molecular formula C16H21BrO4 and a molecular weight of 357.24 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
PubChem CID105116300
Molecular FormulaC16H21BrO4
Molecular Weight357.24 g/mol
Exact Mass356.06
IUPAC Name(2-bromo-5-methoxyphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
SMILESCOc1ccc(Br)c(C(O)C2CCOC3(CCOC3)C2)c1
InChIInChI=1S/C16H21BrO4/c1-19-12-2-3-14(17)13(8-12)15(18)11-4-6-21-16(9-11)5-7-20-10-16/h2-3,8,11,15,18H,4-7,9-10H2,1H3
InChIKeyOPJXSDTVMAKTQJ-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,5-dibromophenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
CID 115823298
(2-bromo-5-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105166248
(2-bromofuran-3-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
CID 106859419
1-(2,5-dibromophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine
CID 105017245
(2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
CID 106859418
2,6-dioxaspiro[4.5]decan-9-yl-(4-fluoro-2-methylphenyl)methanol
CID 79912707
(2,4-dichlorophenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
CID 79901535
(2,5-dimethylthiophen-3-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
CID 79913948
(4-chloro-3-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
CID 115823322
[(2-bromo-5-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methyl]hydrazine
CID 105325647
(2,3-difluorophenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
CID 79913258
(5-bromo-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 79906542

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol?
The IUPAC name of (2-bromo-5-methoxyphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol (CID 105116300) is (2-bromo-5-methoxyphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol is COc1ccc(Br)c(C(O)C2CCOC3(CCOC3)C2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol?
The InChIKey is OPJXSDTVMAKTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO4/c1-19-12-2-3-14(17)13(8-12)15(18)11-4-6-21-16(9-11)5-7-20-10-16/h2-3,8,11,15,18H,4-7,9-10H2,1H3.
What are the key properties of (2-bromo-5-methoxyphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol?
(2-bromo-5-methoxyphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol has a molecular weight of 357.24 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol is sourced from PubChem (CID 105116300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).