(2S)-3-bromo-4-methyl-6-[(2S)-oxan-2-yl]oxy-2H-chromen-2-ol

C15H17BrO4 — CID 125486916

IUPAC(2S)-3-bromo-4-methyl-6-[(2S)-oxan-2-yl]oxy-2H-chromen-2-ol
SMILESCC1=C(Br)[C@@H](O)Oc2ccc(O[C@H]3CCCCO3)cc21
InChIInChI=1S/C15H17BrO4/c1-9-11-8-10(19-13-4-2-3-7-18-13)5-6-12(11)20-15(17)14(9)16/h5-6,8,13,15,17H,2-4,7H2,1H3/t13-,15-/m0/s1
InChIKeyWRBXUIVBOZOPQM-ZFWWWQNUSA-N
MW341.20 g/mol
LogP3.43
Rot. Bonds2

About (2S)-3-bromo-4-methyl-6-[(2S)-oxan-2-yl]oxy-2H-chromen-2-ol

(2S)-3-bromo-4-methyl-6-[(2S)-oxan-2-yl]oxy-2H-chromen-2-ol (PubChem CID 125486916) has the molecular formula C15H17BrO4 and a molecular weight of 341.20 g/mol. Its IUPAC name is (2S)-3-bromo-4-methyl-6-[(2S)-oxan-2-yl]oxy-2H-chromen-2-ol.

Molecular Properties

Compound Name(2S)-3-bromo-4-methyl-6-[(2S)-oxan-2-yl]oxy-2H-chromen-2-ol
PubChem CID125486916
Molecular FormulaC15H17BrO4
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Name(2S)-3-bromo-4-methyl-6-[(2S)-oxan-2-yl]oxy-2H-chromen-2-ol
SMILESCC1=C(Br)[C@@H](O)Oc2ccc(O[C@H]3CCCCO3)cc21
InChIInChI=1S/C15H17BrO4/c1-9-11-8-10(19-13-4-2-3-7-18-13)5-6-12(11)20-15(17)14(9)16/h5-6,8,13,15,17H,2-4,7H2,1H3/t13-,15-/m0/s1
InChIKeyWRBXUIVBOZOPQM-ZFWWWQNUSA-N
XLogP3.43
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethylphenoxy)oxane
CID 10987441
4-methyl-6-(oxan-2-yloxy)-2-phenyl-3-(2,4,6-trifluorophenyl)-2H-chromene
CID 177266119
2-(3-bromophenoxy)oxane
CID 5067264
9-methyl-2,7-bis(oxan-2-yloxy)fluoren-9-ol
CID 154680130
(E)-3-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenyl]prop-2-en-1-ol
CID 129079943
trimethyl-[4-(oxan-2-yloxy)phenyl]stannane
CID 11537422
4-(oxan-2-yloxy)phenol
CID 11745519
2-tert-butyl-4-(oxan-2-yloxy)phenol
CID 12842791
2-methoxy-5-(oxan-2-yloxy)phenol
CID 163802207
3-[4-[4-methyl-3-[1-methyl-5-(oxan-2-yloxy)cyclohexa-2,4-dien-1-yl]-6-(oxan-2-yloxy)-2H-chromen-2-yl]phenyl]prop-2-yn-1-ol
CID 166987837
(2S)-2-(2,6-dibromo-4-methoxyphenoxy)oxane
CID 125483390
2-(4-methoxyphenoxy)oxolane
CID 135060561

Frequently Asked Questions

What is the IUPAC name of (2S)-3-bromo-4-methyl-6-[(2S)-oxan-2-yl]oxy-2H-chromen-2-ol?
The IUPAC name of (2S)-3-bromo-4-methyl-6-[(2S)-oxan-2-yl]oxy-2H-chromen-2-ol (CID 125486916) is (2S)-3-bromo-4-methyl-6-[(2S)-oxan-2-yl]oxy-2H-chromen-2-ol.
What is the SMILES notation for (2S)-3-bromo-4-methyl-6-[(2S)-oxan-2-yl]oxy-2H-chromen-2-ol?
The canonical SMILES for (2S)-3-bromo-4-methyl-6-[(2S)-oxan-2-yl]oxy-2H-chromen-2-ol is CC1=C(Br)[C@@H](O)Oc2ccc(O[C@H]3CCCCO3)cc21.
What is the InChIKey of (2S)-3-bromo-4-methyl-6-[(2S)-oxan-2-yl]oxy-2H-chromen-2-ol?
The InChIKey is WRBXUIVBOZOPQM-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H17BrO4/c1-9-11-8-10(19-13-4-2-3-7-18-13)5-6-12(11)20-15(17)14(9)16/h5-6,8,13,15,17H,2-4,7H2,1H3/t13-,15-/m0/s1.
What are the key properties of (2S)-3-bromo-4-methyl-6-[(2S)-oxan-2-yl]oxy-2H-chromen-2-ol?
(2S)-3-bromo-4-methyl-6-[(2S)-oxan-2-yl]oxy-2H-chromen-2-ol has a molecular weight of 341.20 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-bromo-4-methyl-6-[(2S)-oxan-2-yl]oxy-2H-chromen-2-ol is sourced from PubChem (CID 125486916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).