(1R,2R)-1-(1-bromo-4,5,7-trimethoxynaphthalen-2-yl)propane-1,2-diol

C16H19BrO5 — CID 54672025

IUPAC(1R,2R)-1-(1-bromo-4,5,7-trimethoxynaphthalen-2-yl)propane-1,2-diol
SMILESCOc1cc(OC)c2c(OC)cc([C@@H](O)[C@@H](C)O)c(Br)c2c1
InChIInChI=1S/C16H19BrO5/c1-8(18)16(19)11-7-13(22-4)14-10(15(11)17)5-9(20-2)6-12(14)21-3/h5-8,16,18-19H,1-4H3/t8-,16+/m1/s1
InChIKeyGQQNTRMICADIOJ-BCTVWOGZSA-N
MW371.23 g/mol
LogP3.04
Rot. Bonds5

About (1R,2R)-1-(1-bromo-4,5,7-trimethoxynaphthalen-2-yl)propane-1,2-diol

(1R,2R)-1-(1-bromo-4,5,7-trimethoxynaphthalen-2-yl)propane-1,2-diol (PubChem CID 54672025) has the molecular formula C16H19BrO5 and a molecular weight of 371.23 g/mol. Its IUPAC name is (1R,2R)-1-(1-bromo-4,5,7-trimethoxynaphthalen-2-yl)propane-1,2-diol.

Molecular Properties

Compound Name(1R,2R)-1-(1-bromo-4,5,7-trimethoxynaphthalen-2-yl)propane-1,2-diol
PubChem CID54672025
Molecular FormulaC16H19BrO5
Molecular Weight371.23 g/mol
Exact Mass370.04
IUPAC Name(1R,2R)-1-(1-bromo-4,5,7-trimethoxynaphthalen-2-yl)propane-1,2-diol
SMILESCOc1cc(OC)c2c(OC)cc([C@@H](O)[C@@H](C)O)c(Br)c2c1
InChIInChI=1S/C16H19BrO5/c1-8(18)16(19)11-7-13(22-4)14-10(15(11)17)5-9(20-2)6-12(14)21-3/h5-8,16,18-19H,1-4H3/t8-,16+/m1/s1
InChIKeyGQQNTRMICADIOJ-BCTVWOGZSA-N
XLogP3.04
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-bromo-4,6-dimethoxyphenyl)ethanol
CID 84710416
3-[(1S,2R)-1,2-dihydroxypropyl]-6,8-dimethoxychromen-2-one
CID 162998450
(1S)-1-(2,4-dimethoxyphenyl)ethanol
CID 25324308
1-(2-bromo-4,5-dimethoxyphenyl)ethanol
CID 12605921
1-(2,4-dimethoxyphenyl)-1-(methylamino)propan-2-ol
CID 116859416
1-(2-fluoro-3,5-dimethoxyphenyl)ethanol
CID 117289259
(2S,3S)-3-(2,5-dimethoxyphenyl)butan-2-ol
CID 10420642
(4-bromo-3,5-dimethylphenyl)-(2,4-dimethoxyphenyl)methanol
CID 114329901
3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol
CID 171860275
(1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol
CID 171266626
amino-(2,4-dimethoxyphenyl)methanol
CID 116939607
(3,5-dimethoxy-2-methylphenyl)methanediol
CID 123413723

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-(1-bromo-4,5,7-trimethoxynaphthalen-2-yl)propane-1,2-diol?
The IUPAC name of (1R,2R)-1-(1-bromo-4,5,7-trimethoxynaphthalen-2-yl)propane-1,2-diol (CID 54672025) is (1R,2R)-1-(1-bromo-4,5,7-trimethoxynaphthalen-2-yl)propane-1,2-diol.
What is the SMILES notation for (1R,2R)-1-(1-bromo-4,5,7-trimethoxynaphthalen-2-yl)propane-1,2-diol?
The canonical SMILES for (1R,2R)-1-(1-bromo-4,5,7-trimethoxynaphthalen-2-yl)propane-1,2-diol is COc1cc(OC)c2c(OC)cc([C@@H](O)[C@@H](C)O)c(Br)c2c1.
What is the InChIKey of (1R,2R)-1-(1-bromo-4,5,7-trimethoxynaphthalen-2-yl)propane-1,2-diol?
The InChIKey is GQQNTRMICADIOJ-BCTVWOGZSA-N. The full InChI is InChI=1S/C16H19BrO5/c1-8(18)16(19)11-7-13(22-4)14-10(15(11)17)5-9(20-2)6-12(14)21-3/h5-8,16,18-19H,1-4H3/t8-,16+/m1/s1.
What are the key properties of (1R,2R)-1-(1-bromo-4,5,7-trimethoxynaphthalen-2-yl)propane-1,2-diol?
(1R,2R)-1-(1-bromo-4,5,7-trimethoxynaphthalen-2-yl)propane-1,2-diol has a molecular weight of 371.23 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-(1-bromo-4,5,7-trimethoxynaphthalen-2-yl)propane-1,2-diol is sourced from PubChem (CID 54672025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).