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

C16H15BrO3 — CID 10980567

IUPAC(1S,3R,6R,7S,10R)-8-bromo-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
SMILESCO[C@@]12OC[C@@H]3[C@@H](c4ccccc4)[C@@H](C=C(Br)[C@@H]31)C2=O
InChIInChI=1S/C16H15BrO3/c1-19-16-14-11(8-20-16)13(9-5-3-2-4-6-9)10(15(16)18)7-12(14)17/h2-7,10-11,13-14H,8H2,1H3/t10-,11-,13+,14-,16-/m1/s1
InChIKeyKMLRDGOZQLQEDD-ZLJLCOLESA-N
MW335.20 g/mol
LogP2.87
Rot. Bonds2

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

(1S,3R,6R,7S,10R)-8-bromo-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one (PubChem CID 10980567) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is (1S,3R,6R,7S,10R)-8-bromo-3-methoxy-10-phenyl-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-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
PubChem CID10980567
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Name(1S,3R,6R,7S,10R)-8-bromo-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
SMILESCO[C@@]12OC[C@@H]3[C@@H](c4ccccc4)[C@@H](C=C(Br)[C@@H]31)C2=O
InChIInChI=1S/C16H15BrO3/c1-19-16-14-11(8-20-16)13(9-5-3-2-4-6-9)10(15(16)18)7-12(14)17/h2-7,10-11,13-14H,8H2,1H3/t10-,11-,13+,14-,16-/m1/s1
InChIKeyKMLRDGOZQLQEDD-ZLJLCOLESA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,7S,10R)-8-bromo-3-methoxy-10-phenyl-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-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one (CID 10980567) is (1S,3R,6R,7S,10R)-8-bromo-3-methoxy-10-phenyl-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-10-phenyl-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-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one is CO[C@@]12OC[C@@H]3[C@@H](c4ccccc4)[C@@H](C=C(Br)[C@@H]31)C2=O.
What is the InChIKey of (1S,3R,6R,7S,10R)-8-bromo-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The InChIKey is KMLRDGOZQLQEDD-ZLJLCOLESA-N. The full InChI is InChI=1S/C16H15BrO3/c1-19-16-14-11(8-20-16)13(9-5-3-2-4-6-9)10(15(16)18)7-12(14)17/h2-7,10-11,13-14H,8H2,1H3/t10-,11-,13+,14-,16-/m1/s1.
What are the key properties of (1S,3R,6R,7S,10R)-8-bromo-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
(1S,3R,6R,7S,10R)-8-bromo-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one has a molecular weight of 335.20 g/mol, XLogP of 2.87, 2 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-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one is sourced from PubChem (CID 10980567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).