(4-bromo-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol

C16H21BrO2 — CID 81447084

IUPAC(4-bromo-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
SMILESCc1cc(C(O)C2CCOC3(CCC3)C2)ccc1Br
InChIInChI=1S/C16H21BrO2/c1-11-9-12(3-4-14(11)17)15(18)13-5-8-19-16(10-13)6-2-7-16/h3-4,9,13,15,18H,2,5-8,10H2,1H3
InChIKeyJSFPILZVHWNWNQ-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.14
Rot. Bonds2

About (4-bromo-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol

(4-bromo-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol (PubChem CID 81447084) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is (4-bromo-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol.

Molecular Properties

Compound Name(4-bromo-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
PubChem CID81447084
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name(4-bromo-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
SMILESCc1cc(C(O)C2CCOC3(CCC3)C2)ccc1Br
InChIInChI=1S/C16H21BrO2/c1-11-9-12(3-4-14(11)17)15(18)13-5-8-19-16(10-13)6-2-7-16/h3-4,9,13,15,18H,2,5-8,10H2,1H3
InChIKeyJSFPILZVHWNWNQ-UHFFFAOYSA-N
XLogP4.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol
CID 115823077
(3,4-dimethylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 79912699
(4-fluoro-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 79912706
(4-bromo-3-fluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 81437214
(3-bromo-4-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol
CID 79906549
(4-bromo-2-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 115823158
(2,4-dibromophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 107947647
(3,4-dichlorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 79900057
(3-bromo-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010172
(4-bromo-3-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018094
(2-methyl-4-pyridinyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 106756295
[3-(difluoromethyl)phenyl]-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 115527624

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol?
The IUPAC name of (4-bromo-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol (CID 81447084) is (4-bromo-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol.
What is the SMILES notation for (4-bromo-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol?
The canonical SMILES for (4-bromo-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol is Cc1cc(C(O)C2CCOC3(CCC3)C2)ccc1Br.
What is the InChIKey of (4-bromo-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol?
The InChIKey is JSFPILZVHWNWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-11-9-12(3-4-14(11)17)15(18)13-5-8-19-16(10-13)6-2-7-16/h3-4,9,13,15,18H,2,5-8,10H2,1H3.
What are the key properties of (4-bromo-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol?
(4-bromo-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol has a molecular weight of 325.25 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol is sourced from PubChem (CID 81447084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).