(1S,2R)-3-bromo-6-methoxycyclohexa-3,5-diene-1,2-diol

C7H9BrO3 — CID 134895716

IUPAC(1S,2R)-3-bromo-6-methoxycyclohexa-3,5-diene-1,2-diol
SMILESCOC1=CC=C(Br)[C@H](O)[C@@H]1O
InChIInChI=1S/C7H9BrO3/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3,6-7,9-10H,1H3/t6-,7+/m0/s1
InChIKeyDOKTVVBCHYXXFC-NKWVEPMBSA-N
MW221.05 g/mol
LogP0.53
Rot. Bonds1

About (1S,2R)-3-bromo-6-methoxycyclohexa-3,5-diene-1,2-diol

(1S,2R)-3-bromo-6-methoxycyclohexa-3,5-diene-1,2-diol (PubChem CID 134895716) has the molecular formula C7H9BrO3 and a molecular weight of 221.05 g/mol. Its IUPAC name is (1S,2R)-3-bromo-6-methoxycyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-3-bromo-6-methoxycyclohexa-3,5-diene-1,2-diol
PubChem CID134895716
Molecular FormulaC7H9BrO3
Molecular Weight221.05 g/mol
Exact Mass219.97
IUPAC Name(1S,2R)-3-bromo-6-methoxycyclohexa-3,5-diene-1,2-diol
SMILESCOC1=CC=C(Br)[C@H](O)[C@@H]1O
InChIInChI=1S/C7H9BrO3/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3,6-7,9-10H,1H3/t6-,7+/m0/s1
InChIKeyDOKTVVBCHYXXFC-NKWVEPMBSA-N
XLogP0.53
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.05
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-5-methylcyclohexa-2,4-dien-1-ol
CID 67561399
(4R,5R)-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one
CID 130912072
5-bromo-2-methoxy-6-oxocyclohexa-2,4-diene-1-carbaldehyde
CID 175521139
3-(2,5-dibromo-4-methoxyphenoxy)-2-methoxycyclobutan-1-ol
CID 113439674
(4S,5R,6R)-6-chloro-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one
CID 131080225
3,4-dimethoxy-2,3-dihydrofuran-2-ol
CID 141430592
6-[(6-hydroxy-1,5-dimethoxycyclohexa-2,4-dien-1-yl)diazenyl]-2,6-dimethoxycyclohexa-2,4-dien-1-ol
CID 141367843
5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 75971482
5-bromo-2-fluoro-3-methoxy-2H-pyridin-1-amine
CID 175887703
tert-butyl(dimethyl)silane;1,5-dimethoxy-6-methylcyclohexa-1,4-diene
CID 173167734
(5S)-2-bromo-3-methoxy-5-methylcyclohex-3-ene-1-carboxylic acid
CID 174309963
(2R,3R,4aS,5R,8R,8aS)-6-bromo-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-5,8-diol
CID 132941367

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-bromo-6-methoxycyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2R)-3-bromo-6-methoxycyclohexa-3,5-diene-1,2-diol (CID 134895716) is (1S,2R)-3-bromo-6-methoxycyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2R)-3-bromo-6-methoxycyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2R)-3-bromo-6-methoxycyclohexa-3,5-diene-1,2-diol is COC1=CC=C(Br)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R)-3-bromo-6-methoxycyclohexa-3,5-diene-1,2-diol?
The InChIKey is DOKTVVBCHYXXFC-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H9BrO3/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3,6-7,9-10H,1H3/t6-,7+/m0/s1.
What are the key properties of (1S,2R)-3-bromo-6-methoxycyclohexa-3,5-diene-1,2-diol?
(1S,2R)-3-bromo-6-methoxycyclohexa-3,5-diene-1,2-diol has a molecular weight of 221.05 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-bromo-6-methoxycyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 134895716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).