(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-[(1E)-cycloocten-1-yl]methanol

C17H21BrO3 — CID 106651072

IUPAC(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-[(1E)-cycloocten-1-yl]methanol
SMILESOC(/C1=C/CCCCCC1)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C17H21BrO3/c18-14-10-13(11-15-17(14)21-9-8-20-15)16(19)12-6-4-2-1-3-5-7-12/h6,10-11,16,19H,1-5,7-9H2/b12-6+
InChIKeyRFYANXDWGQCAGE-WUXMJOGZSA-N
MW353.26 g/mol
LogP4.53
Rot. Bonds2

About (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-[(1E)-cycloocten-1-yl]methanol

(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-[(1E)-cycloocten-1-yl]methanol (PubChem CID 106651072) has the molecular formula C17H21BrO3 and a molecular weight of 353.26 g/mol. Its IUPAC name is (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-[(1E)-cycloocten-1-yl]methanol.

Molecular Properties

Compound Name(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-[(1E)-cycloocten-1-yl]methanol
PubChem CID106651072
Molecular FormulaC17H21BrO3
Molecular Weight353.26 g/mol
Exact Mass352.07
IUPAC Name(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-[(1E)-cycloocten-1-yl]methanol
SMILESOC(/C1=C/CCCCCC1)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C17H21BrO3/c18-14-10-13(11-15-17(14)21-9-8-20-15)16(19)12-6-4-2-1-3-5-7-12/h6,10-11,16,19H,1-5,7-9H2/b12-6+
InChIKeyRFYANXDWGQCAGE-WUXMJOGZSA-N
XLogP4.53
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(cyclohexen-1-yl)methanol
CID 106651073
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanol
CID 63900331
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethane-1,2-diol
CID 82713152
(3-bromo-4-chlorophenyl)-(cyclohexen-1-yl)methanol
CID 106651534
[(1E)-cycloocten-1-yl]-(3,4,5-trifluorophenyl)methanol
CID 106651057
(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methanol
CID 106657822
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile
CID 43436579
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-3-pyridinyl)methanol
CID 115373693
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-pyrazin-2-ylmethanol
CID 63970261
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyltriazol-4-yl)methanol
CID 114684944
(4-bromo-3-fluorophenyl)-(cyclohexen-1-yl)methanol
CID 62080016
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyclopentylethanol
CID 65149646

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-[(1E)-cycloocten-1-yl]methanol?
The IUPAC name of (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-[(1E)-cycloocten-1-yl]methanol (CID 106651072) is (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-[(1E)-cycloocten-1-yl]methanol.
What is the SMILES notation for (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-[(1E)-cycloocten-1-yl]methanol?
The canonical SMILES for (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-[(1E)-cycloocten-1-yl]methanol is OC(/C1=C/CCCCCC1)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-[(1E)-cycloocten-1-yl]methanol?
The InChIKey is RFYANXDWGQCAGE-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H21BrO3/c18-14-10-13(11-15-17(14)21-9-8-20-15)16(19)12-6-4-2-1-3-5-7-12/h6,10-11,16,19H,1-5,7-9H2/b12-6+.
What are the key properties of (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-[(1E)-cycloocten-1-yl]methanol?
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-[(1E)-cycloocten-1-yl]methanol has a molecular weight of 353.26 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-[(1E)-cycloocten-1-yl]methanol is sourced from PubChem (CID 106651072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).