(4R)-2-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-chromen-4-ol

C16H13BrO4 — CID 104951434

IUPAC(4R)-2-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@@H]1CC(c2ccc3c(c2)OCO3)Oc2ccc(Br)cc21
InChIInChI=1S/C16H13BrO4/c17-10-2-4-13-11(6-10)12(18)7-15(21-13)9-1-3-14-16(5-9)20-8-19-14/h1-6,12,15,18H,7-8H2/t12-,15?/m1/s1
InChIKeyXUHSVMATYHRWSO-KEKZHRQWSA-N
MW349.18 g/mol
LogP3.73
Rot. Bonds1

About (4R)-2-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-chromen-4-ol

(4R)-2-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-chromen-4-ol (PubChem CID 104951434) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is (4R)-2-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(4R)-2-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-chromen-4-ol
PubChem CID104951434
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Name(4R)-2-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@@H]1CC(c2ccc3c(c2)OCO3)Oc2ccc(Br)cc21
InChIInChI=1S/C16H13BrO4/c17-10-2-4-13-11(6-10)12(18)7-15(21-13)9-1-3-14-16(5-9)20-8-19-14/h1-6,12,15,18H,7-8H2/t12-,15?/m1/s1
InChIKeyXUHSVMATYHRWSO-KEKZHRQWSA-N
XLogP3.73
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol
CID 11277233
2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol
CID 72766058
(4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951295
6-bromo-2-(3,4-dichlorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114715570
(4R)-6-bromo-2-(4-chloro-3-fluorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951446
(4R)-6-bromo-2-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951447
(4S)-6-bromo-2-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951129
(4S)-6-bromo-2-[4-(difluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-ol
CID 104951173
(4S)-6-bromo-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951096
(4R)-2-(7-bromo-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol
CID 104950227
(4S)-7-bromo-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 105404379
(4S)-6-bromo-2-(3-bromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol
CID 104951117

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (4R)-2-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-chromen-4-ol (CID 104951434) is (4R)-2-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (4R)-2-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (4R)-2-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-chromen-4-ol is O[C@@H]1CC(c2ccc3c(c2)OCO3)Oc2ccc(Br)cc21.
What is the InChIKey of (4R)-2-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is XUHSVMATYHRWSO-KEKZHRQWSA-N. The full InChI is InChI=1S/C16H13BrO4/c17-10-2-4-13-11(6-10)12(18)7-15(21-13)9-1-3-14-16(5-9)20-8-19-14/h1-6,12,15,18H,7-8H2/t12-,15?/m1/s1.
What are the key properties of (4R)-2-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-chromen-4-ol?
(4R)-2-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 349.18 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 104951434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).