(4-bromo-2-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol

C17H23BrO2 — CID 115823158

IUPAC(4-bromo-2-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
SMILESCc1cc(Br)ccc1C(O)C1CCOC2(CCCC2)C1
InChIInChI=1S/C17H23BrO2/c1-12-10-14(18)4-5-15(12)16(19)13-6-9-20-17(11-13)7-2-3-8-17/h4-5,10,13,16,19H,2-3,6-9,11H2,1H3
InChIKeyLGKNAKFZMATFCD-UHFFFAOYSA-N
MW339.27 g/mol
LogP4.53
Rot. Bonds2

About (4-bromo-2-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol

(4-bromo-2-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol (PubChem CID 115823158) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is (4-bromo-2-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol.

Molecular Properties

Compound Name(4-bromo-2-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
PubChem CID115823158
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name(4-bromo-2-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
SMILESCc1cc(Br)ccc1C(O)C1CCOC2(CCCC2)C1
InChIInChI=1S/C17H23BrO2/c1-12-10-14(18)4-5-15(12)16(19)13-6-9-20-17(11-13)7-2-3-8-17/h4-5,10,13,16,19H,2-3,6-9,11H2,1H3
InChIKeyLGKNAKFZMATFCD-UHFFFAOYSA-N
XLogP4.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,4-dibromophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 107947647
(3,4-dimethylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 79912699
(2,3-dimethylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 79913941
(4-bromo-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 81447084
(3-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol
CID 115823077
(2,4-dichlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 79901810
(2,5-dimethylthiophen-3-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanol
CID 79912363
(2,4-dichlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol
CID 79902054
2,6-dioxaspiro[4.5]decan-9-yl-(4-fluoro-2-methylphenyl)methanol
CID 79912707
(2-methylfuran-3-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 113453307
(4-fluoro-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 79912706
(2-chloro-3-fluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 115823213

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol?
The IUPAC name of (4-bromo-2-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol (CID 115823158) is (4-bromo-2-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol.
What is the SMILES notation for (4-bromo-2-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol?
The canonical SMILES for (4-bromo-2-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol is Cc1cc(Br)ccc1C(O)C1CCOC2(CCCC2)C1.
What is the InChIKey of (4-bromo-2-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol?
The InChIKey is LGKNAKFZMATFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-12-10-14(18)4-5-15(12)16(19)13-6-9-20-17(11-13)7-2-3-8-17/h4-5,10,13,16,19H,2-3,6-9,11H2,1H3.
What are the key properties of (4-bromo-2-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol?
(4-bromo-2-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol has a molecular weight of 339.27 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol is sourced from PubChem (CID 115823158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).