1-(bromomethyl)-3,3,6,7-tetramethoxy-1,4-dihydroisochromene

C14H19BrO5 — CID 21319865

IUPAC1-(bromomethyl)-3,3,6,7-tetramethoxy-1,4-dihydroisochromene
SMILESCOc1cc2c(cc1OC)C(CBr)OC(OC)(OC)C2
InChIInChI=1S/C14H19BrO5/c1-16-11-5-9-7-14(18-3,19-4)20-13(8-15)10(9)6-12(11)17-2/h5-6,13H,7-8H2,1-4H3
InChIKeyJDKJURGVUQCCRL-UHFFFAOYSA-N
MW347.21 g/mol
LogP2.66
Rot. Bonds5

About 1-(bromomethyl)-3,3,6,7-tetramethoxy-1,4-dihydroisochromene

1-(bromomethyl)-3,3,6,7-tetramethoxy-1,4-dihydroisochromene (PubChem CID 21319865) has the molecular formula C14H19BrO5 and a molecular weight of 347.21 g/mol. Its IUPAC name is 1-(bromomethyl)-3,3,6,7-tetramethoxy-1,4-dihydroisochromene.

Molecular Properties

Compound Name1-(bromomethyl)-3,3,6,7-tetramethoxy-1,4-dihydroisochromene
PubChem CID21319865
Molecular FormulaC14H19BrO5
Molecular Weight347.21 g/mol
Exact Mass346.04
IUPAC Name1-(bromomethyl)-3,3,6,7-tetramethoxy-1,4-dihydroisochromene
SMILESCOc1cc2c(cc1OC)C(CBr)OC(OC)(OC)C2
InChIInChI=1S/C14H19BrO5/c1-16-11-5-9-7-14(18-3,19-4)20-13(8-15)10(9)6-12(11)17-2/h5-6,13H,7-8H2,1-4H3
InChIKeyJDKJURGVUQCCRL-UHFFFAOYSA-N
XLogP2.66
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-6,7-dimethoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline
CID 82131364
2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzoxepine-4,1'-cyclopentane]-1-yl)methoxy]ethanol
CID 20522788
1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine
CID 20522674
1-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isochromene
CID 102074325
7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene
CID 46849743
(7S)-3,4-dimethoxy-7-propylbicyclo[4.2.0]octa-1,3,5-triene
CID 147197844
1-benzyl-6,7-dimethoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinoline
CID 3957124
5,6-dimethoxy-2,3-dihydro-1H-indene-1,2-diol
CID 71395890
5-bromo-2,3-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
CID 63515124
(3aS,8bR)-6-ethoxy-7-methoxy-3a-methyl-1,2,4,8b-tetrahydrocyclopenta[a]inden-3-one
CID 102267055
ethyl 2-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)acetate
CID 132528258
1-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N,N-dimethylmethanamine
CID 175747114

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3,3,6,7-tetramethoxy-1,4-dihydroisochromene?
The IUPAC name of 1-(bromomethyl)-3,3,6,7-tetramethoxy-1,4-dihydroisochromene (CID 21319865) is 1-(bromomethyl)-3,3,6,7-tetramethoxy-1,4-dihydroisochromene.
What is the SMILES notation for 1-(bromomethyl)-3,3,6,7-tetramethoxy-1,4-dihydroisochromene?
The canonical SMILES for 1-(bromomethyl)-3,3,6,7-tetramethoxy-1,4-dihydroisochromene is COc1cc2c(cc1OC)C(CBr)OC(OC)(OC)C2.
What is the InChIKey of 1-(bromomethyl)-3,3,6,7-tetramethoxy-1,4-dihydroisochromene?
The InChIKey is JDKJURGVUQCCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO5/c1-16-11-5-9-7-14(18-3,19-4)20-13(8-15)10(9)6-12(11)17-2/h5-6,13H,7-8H2,1-4H3.
What are the key properties of 1-(bromomethyl)-3,3,6,7-tetramethoxy-1,4-dihydroisochromene?
1-(bromomethyl)-3,3,6,7-tetramethoxy-1,4-dihydroisochromene has a molecular weight of 347.21 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3,3,6,7-tetramethoxy-1,4-dihydroisochromene is sourced from PubChem (CID 21319865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).