(1S,3R,7S,8S)-9-bromo-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one

C11H13BrO3 — CID 10901756

IUPAC(1S,3R,7S,8S)-9-bromo-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
SMILESCO[C@@]12OCC[C@@H]3C[C@@H](C=C(Br)[C@@H]31)C2=O
InChIInChI=1S/C11H13BrO3/c1-14-11-9-6(2-3-15-11)4-7(10(11)13)5-8(9)12/h5-7,9H,2-4H2,1H3/t6-,7+,9-,11-/m1/s1
InChIKeyHMVBGEBMVJWUEG-YRCORFKGSA-N
MW273.13 g/mol
LogP1.86
Rot. Bonds1

About (1S,3R,7S,8S)-9-bromo-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one

(1S,3R,7S,8S)-9-bromo-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one (PubChem CID 10901756) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is (1S,3R,7S,8S)-9-bromo-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one.

Molecular Properties

Compound Name(1S,3R,7S,8S)-9-bromo-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
PubChem CID10901756
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name(1S,3R,7S,8S)-9-bromo-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
SMILESCO[C@@]12OCC[C@@H]3C[C@@H](C=C(Br)[C@@H]31)C2=O
InChIInChI=1S/C11H13BrO3/c1-14-11-9-6(2-3-15-11)4-7(10(11)13)5-8(9)12/h5-7,9H,2-4H2,1H3/t6-,7+,9-,11-/m1/s1
InChIKeyHMVBGEBMVJWUEG-YRCORFKGSA-N
XLogP1.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3R,7S,8S)-9-bromo-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

(1S,3R,7S,8R)-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 10910748
(1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 11020091
(1S,3R,7S,8R)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 11095502
(3-Methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl)boronic acid
CID 172742581
[(1S,3R,7S,8R)-3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate
CID 10944889
(1S,3R,7S,8S)-9-bromo-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 11011617
(1S,3R,6R,7S)-8-bromo-3-methoxy-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 11032592
(1S,3R,7S,8S)-9-bromo-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 11140720
3-Methoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 100982223
(1R,3S,7R,8R)-3-hydroxy-7-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 102391480
(1R,3S,7R,8S)-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 177428770
(1R,3S,7R,8S)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 177450570

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7S,8S)-9-bromo-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one?
The IUPAC name of (1S,3R,7S,8S)-9-bromo-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one (CID 10901756) is (1S,3R,7S,8S)-9-bromo-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one.
What is the SMILES notation for (1S,3R,7S,8S)-9-bromo-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one?
The canonical SMILES for (1S,3R,7S,8S)-9-bromo-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one is CO[C@@]12OCC[C@@H]3C[C@@H](C=C(Br)[C@@H]31)C2=O.
What is the InChIKey of (1S,3R,7S,8S)-9-bromo-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one?
The InChIKey is HMVBGEBMVJWUEG-YRCORFKGSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-14-11-9-6(2-3-15-11)4-7(10(11)13)5-8(9)12/h5-7,9H,2-4H2,1H3/t6-,7+,9-,11-/m1/s1.
What are the key properties of (1S,3R,7S,8S)-9-bromo-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one?
(1S,3R,7S,8S)-9-bromo-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one has a molecular weight of 273.13 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7S,8S)-9-bromo-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one is sourced from PubChem (CID 10901756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).