(1S,3R,7S,8S)-9-bromo-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one

C12H15BrO3 — CID 11140720

IUPAC(1S,3R,7S,8S)-9-bromo-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
SMILESCO[C@]12OCC[C@@H]3C[C@H](C1=O)C(C)=C(Br)[C@@H]32
InChIInChI=1S/C12H15BrO3/c1-6-8-5-7-3-4-16-12(15-2,11(8)14)9(7)10(6)13/h7-9H,3-5H2,1-2H3/t7-,8+,9-,12-/m1/s1
InChIKeyCIMFOVRKUKOQIT-JXVAYASWSA-N
MW287.15 g/mol
LogP2.25
Rot. Bonds1

About (1S,3R,7S,8S)-9-bromo-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one

(1S,3R,7S,8S)-9-bromo-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one (PubChem CID 11140720) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is (1S,3R,7S,8S)-9-bromo-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one.

Molecular Properties

Compound Name(1S,3R,7S,8S)-9-bromo-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
PubChem CID11140720
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name(1S,3R,7S,8S)-9-bromo-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
SMILESCO[C@]12OCC[C@@H]3C[C@H](C1=O)C(C)=C(Br)[C@@H]32
InChIInChI=1S/C12H15BrO3/c1-6-8-5-7-3-4-16-12(15-2,11(8)14)9(7)10(6)13/h7-9H,3-5H2,1-2H3/t7-,8+,9-,12-/m1/s1
InChIKeyCIMFOVRKUKOQIT-JXVAYASWSA-N
XLogP2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
[(1S,3R,7S,8R)-3-methoxy-10-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate
CID 10858398
(1S,3R,7S,8S)-9-bromo-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 10901756
(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-9-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 11033018
3-Methoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 100982223
(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
(1R,3S,7R,8S)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 177591871

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7S,8S)-9-bromo-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one?
The IUPAC name of (1S,3R,7S,8S)-9-bromo-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one (CID 11140720) is (1S,3R,7S,8S)-9-bromo-3-methoxy-10-methyl-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-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one?
The canonical SMILES for (1S,3R,7S,8S)-9-bromo-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one is CO[C@]12OCC[C@@H]3C[C@H](C1=O)C(C)=C(Br)[C@@H]32.
What is the InChIKey of (1S,3R,7S,8S)-9-bromo-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one?
The InChIKey is CIMFOVRKUKOQIT-JXVAYASWSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-6-8-5-7-3-4-16-12(15-2,11(8)14)9(7)10(6)13/h7-9H,3-5H2,1-2H3/t7-,8+,9-,12-/m1/s1.
What are the key properties of (1S,3R,7S,8S)-9-bromo-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one?
(1S,3R,7S,8S)-9-bromo-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one has a molecular weight of 287.15 g/mol, XLogP of 2.25, 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-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one is sourced from PubChem (CID 11140720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).