(3-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol

C18H25BrO2 — CID 115823077

IUPAC(3-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol
SMILESCc1ccc(C(O)C2CCOC3(CCCCC3)C2)cc1Br
InChIInChI=1S/C18H25BrO2/c1-13-5-6-14(11-16(13)19)17(20)15-7-10-21-18(12-15)8-3-2-4-9-18/h5-6,11,15,17,20H,2-4,7-10,12H2,1H3
InChIKeyYWADLLQXZKTJKN-UHFFFAOYSA-N
MW353.30 g/mol
LogP4.92
Rot. Bonds2

About (3-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol

(3-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol (PubChem CID 115823077) has the molecular formula C18H25BrO2 and a molecular weight of 353.30 g/mol. Its IUPAC name is (3-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol.

Molecular Properties

Compound Name(3-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol
PubChem CID115823077
Molecular FormulaC18H25BrO2
Molecular Weight353.30 g/mol
Exact Mass352.10
IUPAC Name(3-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol
SMILESCc1ccc(C(O)C2CCOC3(CCCCC3)C2)cc1Br
InChIInChI=1S/C18H25BrO2/c1-13-5-6-14(11-16(13)19)17(20)15-7-10-21-18(12-15)8-3-2-4-9-18/h5-6,11,15,17,20H,2-4,7-10,12H2,1H3
InChIKeyYWADLLQXZKTJKN-UHFFFAOYSA-N
XLogP4.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-dimethylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 79912699
(4-bromo-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 81447084
(3-bromo-4-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol
CID 79906549
(3-bromo-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010172
(4-bromo-3-fluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 81437214
(4-fluoro-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 79912706
(4-bromo-2-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 115823158
(2-methyl-4-pyridinyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 106756295
(3-bromofuran-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanol
CID 106886310
(3-aminophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 106695822
(3,4-dichlorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 79900057
(4-cyclopropylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 79970798

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol?
The IUPAC name of (3-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol (CID 115823077) is (3-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol.
What is the SMILES notation for (3-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol?
The canonical SMILES for (3-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol is Cc1ccc(C(O)C2CCOC3(CCCCC3)C2)cc1Br.
What is the InChIKey of (3-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol?
The InChIKey is YWADLLQXZKTJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO2/c1-13-5-6-14(11-16(13)19)17(20)15-7-10-21-18(12-15)8-3-2-4-9-18/h5-6,11,15,17,20H,2-4,7-10,12H2,1H3.
What are the key properties of (3-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol?
(3-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol has a molecular weight of 353.30 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol is sourced from PubChem (CID 115823077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).