2-(4-bromophenyl)-2-(2,6-dioxaspiro[4.5]decan-9-yl)acetic acid

C16H19BrO4 — CID 79899400

IUPAC2-(4-bromophenyl)-2-(2,6-dioxaspiro[4.5]decan-9-yl)acetic acid
SMILESO=C(O)C(c1ccc(Br)cc1)C1CCOC2(CCOC2)C1
InChIInChI=1S/C16H19BrO4/c17-13-3-1-11(2-4-13)14(15(18)19)12-5-7-21-16(9-12)6-8-20-10-16/h1-4,12,14H,5-10H2,(H,18,19)
InChIKeyKSWPMBFFUUFUDI-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.20
Rot. Bonds3

About 2-(4-bromophenyl)-2-(2,6-dioxaspiro[4.5]decan-9-yl)acetic acid

2-(4-bromophenyl)-2-(2,6-dioxaspiro[4.5]decan-9-yl)acetic acid (PubChem CID 79899400) has the molecular formula C16H19BrO4 and a molecular weight of 355.23 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-(2,6-dioxaspiro[4.5]decan-9-yl)acetic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-(2,6-dioxaspiro[4.5]decan-9-yl)acetic acid
PubChem CID79899400
Molecular FormulaC16H19BrO4
Molecular Weight355.23 g/mol
Exact Mass354.05
IUPAC Name2-(4-bromophenyl)-2-(2,6-dioxaspiro[4.5]decan-9-yl)acetic acid
SMILESO=C(O)C(c1ccc(Br)cc1)C1CCOC2(CCOC2)C1
InChIInChI=1S/C16H19BrO4/c17-13-3-1-11(2-4-13)14(15(18)19)12-5-7-21-16(9-12)6-8-20-10-16/h1-4,12,14H,5-10H2,(H,18,19)
InChIKeyKSWPMBFFUUFUDI-UHFFFAOYSA-N
XLogP3.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromophenyl)-2-(2,6-dioxaspiro[4.5]decan-9-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 79900364
2-(4-bromophenyl)-2-(3,3-difluorocyclopentyl)acetic acid
CID 166456570
(2,5-dibromophenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
CID 115823298
2-(2,6-dioxaspiro[4.5]decan-9-yl)-1-phenylpropan-1-one
CID 104844951
2,6-dioxaspiro[4.5]decan-9-yl-(4-ethylphenyl)methanol
CID 79899764
(2-bromofuran-3-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
CID 106859419
(4-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 79922225
methyl 2-amino-2-(2,6-dioxaspiro[4.5]decan-9-yl)acetate
CID 79905755
1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-phenylethanol
CID 79913271
1-(2,5-dibromophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine
CID 105017245
cyclopropyl(2,6-dioxaspiro[4.5]decan-9-yl)methanol
CID 79913944
(2R)-2-amino-2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid
CID 106702805

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-(2,6-dioxaspiro[4.5]decan-9-yl)acetic acid?
The IUPAC name of 2-(4-bromophenyl)-2-(2,6-dioxaspiro[4.5]decan-9-yl)acetic acid (CID 79899400) is 2-(4-bromophenyl)-2-(2,6-dioxaspiro[4.5]decan-9-yl)acetic acid.
What is the SMILES notation for 2-(4-bromophenyl)-2-(2,6-dioxaspiro[4.5]decan-9-yl)acetic acid?
The canonical SMILES for 2-(4-bromophenyl)-2-(2,6-dioxaspiro[4.5]decan-9-yl)acetic acid is O=C(O)C(c1ccc(Br)cc1)C1CCOC2(CCOC2)C1.
What is the InChIKey of 2-(4-bromophenyl)-2-(2,6-dioxaspiro[4.5]decan-9-yl)acetic acid?
The InChIKey is KSWPMBFFUUFUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO4/c17-13-3-1-11(2-4-13)14(15(18)19)12-5-7-21-16(9-12)6-8-20-10-16/h1-4,12,14H,5-10H2,(H,18,19).
What are the key properties of 2-(4-bromophenyl)-2-(2,6-dioxaspiro[4.5]decan-9-yl)acetic acid?
2-(4-bromophenyl)-2-(2,6-dioxaspiro[4.5]decan-9-yl)acetic acid has a molecular weight of 355.23 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-(2,6-dioxaspiro[4.5]decan-9-yl)acetic acid is sourced from PubChem (CID 79899400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).