(1S,3R,6R,7S,10R)-8-bromo-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one

C12H15BrO3 — CID 11055288

IUPAC(1S,3R,6R,7S,10R)-8-bromo-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
SMILESCO[C@]12OC[C@@H]3[C@@H](C)[C@H](C1=O)C(C)=C(Br)[C@@H]32
InChIInChI=1S/C12H15BrO3/c1-5-7-4-16-12(15-3)9(7)10(13)6(2)8(5)11(12)14/h5,7-9H,4H2,1-3H3/t5-,7-,8+,9-,12-/m1/s1
InChIKeyNMSTVXDZRSTIHH-GXIXWSSHSA-N
MW287.15 g/mol
LogP2.11
Rot. Bonds1

About (1S,3R,6R,7S,10R)-8-bromo-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one

(1S,3R,6R,7S,10R)-8-bromo-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one (PubChem CID 11055288) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is (1S,3R,6R,7S,10R)-8-bromo-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one.

Molecular Properties

Compound Name(1S,3R,6R,7S,10R)-8-bromo-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
PubChem CID11055288
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name(1S,3R,6R,7S,10R)-8-bromo-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
SMILESCO[C@]12OC[C@@H]3[C@@H](C)[C@H](C1=O)C(C)=C(Br)[C@@H]32
InChIInChI=1S/C12H15BrO3/c1-5-7-4-16-12(15-3)9(7)10(13)6(2)8(5)11(12)14/h5,7-9H,4H2,1-3H3/t5-,7-,8+,9-,12-/m1/s1
InChIKeyNMSTVXDZRSTIHH-GXIXWSSHSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3R,6R,7S,10R)-8-bromo-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one with MolForge

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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
(1S,3R,6R,7S)-8-bromo-3-methoxy-1-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10967671
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
(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
(1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxy-6-methylbicyclo[2.2.2]oct-5-en-2-one
CID 10860073
[(1S,3R,6R,7R,10R)-3-methoxy-9,10-dimethyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl] acetate
CID 10934395
(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,10R)-8-bromo-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The IUPAC name of (1S,3R,6R,7S,10R)-8-bromo-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one (CID 11055288) is (1S,3R,6R,7S,10R)-8-bromo-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one.
What is the SMILES notation for (1S,3R,6R,7S,10R)-8-bromo-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The canonical SMILES for (1S,3R,6R,7S,10R)-8-bromo-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one is CO[C@]12OC[C@@H]3[C@@H](C)[C@H](C1=O)C(C)=C(Br)[C@@H]32.
What is the InChIKey of (1S,3R,6R,7S,10R)-8-bromo-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The InChIKey is NMSTVXDZRSTIHH-GXIXWSSHSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-5-7-4-16-12(15-3)9(7)10(13)6(2)8(5)11(12)14/h5,7-9H,4H2,1-3H3/t5-,7-,8+,9-,12-/m1/s1.
What are the key properties of (1S,3R,6R,7S,10R)-8-bromo-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
(1S,3R,6R,7S,10R)-8-bromo-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one has a molecular weight of 287.15 g/mol, XLogP of 2.11, 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,10R)-8-bromo-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one is sourced from PubChem (CID 11055288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).