(1R,3R,4S)-7-bromo-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isochromene-4,5-diol

C18H19BrO4 — CID 11303500

IUPAC(1R,3R,4S)-7-bromo-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isochromene-4,5-diol
SMILESC[C@H]1O[C@H](C)[C@@H](O)c2c(O)cc(Br)c(OCc3ccccc3)c21
InChIInChI=1S/C18H19BrO4/c1-10-15-16(17(21)11(2)23-10)14(20)8-13(19)18(15)22-9-12-6-4-3-5-7-12/h3-8,10-11,17,20-21H,9H2,1-2H3/t10-,11-,17-/m1/s1
InChIKeyYGWABYCYMAZOCY-CZIZLABSSA-N
MW379.25 g/mol
LogP4.25
Rot. Bonds3

About (1R,3R,4S)-7-bromo-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isochromene-4,5-diol

(1R,3R,4S)-7-bromo-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isochromene-4,5-diol (PubChem CID 11303500) has the molecular formula C18H19BrO4 and a molecular weight of 379.25 g/mol. Its IUPAC name is (1R,3R,4S)-7-bromo-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isochromene-4,5-diol.

Molecular Properties

Compound Name(1R,3R,4S)-7-bromo-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isochromene-4,5-diol
PubChem CID11303500
Molecular FormulaC18H19BrO4
Molecular Weight379.25 g/mol
Exact Mass378.05
IUPAC Name(1R,3R,4S)-7-bromo-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isochromene-4,5-diol
SMILESC[C@H]1O[C@H](C)[C@@H](O)c2c(O)cc(Br)c(OCc3ccccc3)c21
InChIInChI=1S/C18H19BrO4/c1-10-15-16(17(21)11(2)23-10)14(20)8-13(19)18(15)22-9-12-6-4-3-5-7-12/h3-8,10-11,17,20-21H,9H2,1-2H3/t10-,11-,17-/m1/s1
InChIKeyYGWABYCYMAZOCY-CZIZLABSSA-N
XLogP4.25
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 20749744
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1,3-dibromo-5-(2-methylpropyl)-2-phenylmethoxybenzene
CID 164892875
(1R,3S,4R)-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-4,5-diol
CID 15418342
[3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol
CID 10431016
3-bromo-5-methyl-4-phenylmethoxyaniline
CID 142435992
2-bromo-6-phenylmethoxyphenol
CID 67346586
1-(5-bromo-3-fluoro-2-methyl-6-phenylmethoxyphenyl)ethanone
CID 91197149
3-methyl-4-phenylmethoxynaphthalen-1-ol
CID 12051652
3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid
CID 23648092
5-bromo-3-phenylmethoxybenzene-1,2-diol
CID 86049780
2-bromo-3-methyl-4-phenylmethoxyphenol
CID 150350676

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-7-bromo-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isochromene-4,5-diol?
The IUPAC name of (1R,3R,4S)-7-bromo-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isochromene-4,5-diol (CID 11303500) is (1R,3R,4S)-7-bromo-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isochromene-4,5-diol.
What is the SMILES notation for (1R,3R,4S)-7-bromo-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isochromene-4,5-diol?
The canonical SMILES for (1R,3R,4S)-7-bromo-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isochromene-4,5-diol is C[C@H]1O[C@H](C)[C@@H](O)c2c(O)cc(Br)c(OCc3ccccc3)c21.
What is the InChIKey of (1R,3R,4S)-7-bromo-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isochromene-4,5-diol?
The InChIKey is YGWABYCYMAZOCY-CZIZLABSSA-N. The full InChI is InChI=1S/C18H19BrO4/c1-10-15-16(17(21)11(2)23-10)14(20)8-13(19)18(15)22-9-12-6-4-3-5-7-12/h3-8,10-11,17,20-21H,9H2,1-2H3/t10-,11-,17-/m1/s1.
What are the key properties of (1R,3R,4S)-7-bromo-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isochromene-4,5-diol?
(1R,3R,4S)-7-bromo-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isochromene-4,5-diol has a molecular weight of 379.25 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-7-bromo-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isochromene-4,5-diol is sourced from PubChem (CID 11303500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).