6-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-hydroxyhexanoic acid

C14H17BrO5 — CID 43447135

IUPAC6-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-hydroxyhexanoic acid
SMILESO=C(O)CCCCC(O)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H17BrO5/c15-10-8-13-12(19-5-6-20-13)7-9(10)11(16)3-1-2-4-14(17)18/h7-8,11,16H,1-6H2,(H,17,18)
InChIKeyRWZCQQRDJJYTDR-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.90
Rot. Bonds6

About 6-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-hydroxyhexanoic acid

6-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-hydroxyhexanoic acid (PubChem CID 43447135) has the molecular formula C14H17BrO5 and a molecular weight of 345.19 g/mol. Its IUPAC name is 6-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-hydroxyhexanoic acid.

Molecular Properties

Compound Name6-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-hydroxyhexanoic acid
PubChem CID43447135
Molecular FormulaC14H17BrO5
Molecular Weight345.19 g/mol
Exact Mass344.03
IUPAC Name6-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-hydroxyhexanoic acid
SMILESO=C(O)CCCCC(O)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H17BrO5/c15-10-8-13-12(19-5-6-20-13)7-9(10)11(16)3-1-2-4-14(17)18/h7-8,11,16H,1-6H2,(H,17,18)
InChIKeyRWZCQQRDJJYTDR-UHFFFAOYSA-N
XLogP2.90
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide
CID 60862013
4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-hydroxybutanoic acid
CID 43152836
5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5,5-difluoropentanoic acid
CID 43152755
5-(6-bromo-2-oxo-1,3-dihydroindol-5-yl)-5-hydroxypentanoic acid
CID 114243999
methyl 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanoate
CID 60861842
2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
CID 117439384
(2R)-2-bromo-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-phenylethanone
CID 129395751
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid
CID 82313552
(5R)-5-(2-bromo-4-ethoxyphenyl)-5-hydroxypentanoic acid
CID 114207347
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanol
CID 61087651
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 105424219
3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117484741

Frequently Asked Questions

What is the IUPAC name of 6-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-hydroxyhexanoic acid?
The IUPAC name of 6-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-hydroxyhexanoic acid (CID 43447135) is 6-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-hydroxyhexanoic acid.
What is the SMILES notation for 6-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-hydroxyhexanoic acid?
The canonical SMILES for 6-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-hydroxyhexanoic acid is O=C(O)CCCCC(O)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 6-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-hydroxyhexanoic acid?
The InChIKey is RWZCQQRDJJYTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO5/c15-10-8-13-12(19-5-6-20-13)7-9(10)11(16)3-1-2-4-14(17)18/h7-8,11,16H,1-6H2,(H,17,18).
What are the key properties of 6-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-hydroxyhexanoic acid?
6-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-hydroxyhexanoic acid has a molecular weight of 345.19 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-hydroxyhexanoic acid is sourced from PubChem (CID 43447135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).