(1S,3R,6R,7S)-8-bromo-3-methoxy-1-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one

C11H13BrO3 — CID 10967671

IUPAC(1S,3R,6R,7S)-8-bromo-3-methoxy-1-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
SMILESCO[C@@]12OC[C@@H]3C[C@@](C)(C=C(Br)[C@@H]31)C2=O
InChIInChI=1S/C11H13BrO3/c1-10-3-6-5-15-11(14-2,9(10)13)8(6)7(12)4-10/h4,6,8H,3,5H2,1-2H3/t6-,8+,10-,11+/m0/s1
InChIKeyHERCPQHEQWNZSA-BLMCLJNJSA-N
MW273.13 g/mol
LogP1.86
Rot. Bonds1

About (1S,3R,6R,7S)-8-bromo-3-methoxy-1-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one

(1S,3R,6R,7S)-8-bromo-3-methoxy-1-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one (PubChem CID 10967671) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is (1S,3R,6R,7S)-8-bromo-3-methoxy-1-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one.

Molecular Properties

Compound Name(1S,3R,6R,7S)-8-bromo-3-methoxy-1-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
PubChem CID10967671
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name(1S,3R,6R,7S)-8-bromo-3-methoxy-1-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
SMILESCO[C@@]12OC[C@@H]3C[C@@](C)(C=C(Br)[C@@H]31)C2=O
InChIInChI=1S/C11H13BrO3/c1-10-3-6-5-15-11(14-2,9(10)13)8(6)7(12)4-10/h4,6,8H,3,5H2,1-2H3/t6-,8+,10-,11+/m0/s1
InChIKeyHERCPQHEQWNZSA-BLMCLJNJSA-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

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Launch Full Analysis

Related Compounds

8-Bromo-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 134982755
3,6,9-Trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 164671241
3-Methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 72828554
3-Methoxy-10-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 85166895
10-Ethenyl-3-methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 85288053
9-Methoxy-6,10,11-trimethyl-2-methylidene-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-13-one
CID 57667279
(3-Methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl)boronic acid
CID 172767799
(1R,3R,6R,7S,10R)-3-methoxy-10-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10511999
(1S,3R,6R,7S)-3-methoxy-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10535370
(1S,3R,6R,7R,10R)-10-ethenyl-3-methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10846571
(1S,3S,6S,7R,10R)-3-methoxy-6,8,10-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10944054
(1S,3R,6R,7S)-3-methoxy-6,8-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10976686

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,7S)-8-bromo-3-methoxy-1-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The IUPAC name of (1S,3R,6R,7S)-8-bromo-3-methoxy-1-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one (CID 10967671) is (1S,3R,6R,7S)-8-bromo-3-methoxy-1-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one.
What is the SMILES notation for (1S,3R,6R,7S)-8-bromo-3-methoxy-1-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The canonical SMILES for (1S,3R,6R,7S)-8-bromo-3-methoxy-1-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one is CO[C@@]12OC[C@@H]3C[C@@](C)(C=C(Br)[C@@H]31)C2=O.
What is the InChIKey of (1S,3R,6R,7S)-8-bromo-3-methoxy-1-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The InChIKey is HERCPQHEQWNZSA-BLMCLJNJSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-10-3-6-5-15-11(14-2,9(10)13)8(6)7(12)4-10/h4,6,8H,3,5H2,1-2H3/t6-,8+,10-,11+/m0/s1.
What are the key properties of (1S,3R,6R,7S)-8-bromo-3-methoxy-1-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
(1S,3R,6R,7S)-8-bromo-3-methoxy-1-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-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,6R,7S)-8-bromo-3-methoxy-1-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one is sourced from PubChem (CID 10967671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).