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

C17H17BrO3 — CID 11100162

IUPAC(1S,3R,6R,7S,10S)-8-bromo-3-methoxy-1-methyl-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
SMILESCO[C@@]12OC[C@@H]3[C@@H](c4ccccc4)[C@@](C)(C=C(Br)[C@@H]31)C2=O
InChIInChI=1S/C17H17BrO3/c1-16-8-12(18)14-11(9-21-17(14,20-2)15(16)19)13(16)10-6-4-3-5-7-10/h3-8,11,13-14H,9H2,1-2H3/t11-,13-,14-,16-,17-/m1/s1
InChIKeyUUFHZGUVVBDIID-TXNBRISYSA-N
MW349.22 g/mol
LogP3.26
Rot. Bonds2

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

(1S,3R,6R,7S,10S)-8-bromo-3-methoxy-1-methyl-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one (PubChem CID 11100162) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is (1S,3R,6R,7S,10S)-8-bromo-3-methoxy-1-methyl-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one.

Molecular Properties

Compound Name(1S,3R,6R,7S,10S)-8-bromo-3-methoxy-1-methyl-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
PubChem CID11100162
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name(1S,3R,6R,7S,10S)-8-bromo-3-methoxy-1-methyl-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
SMILESCO[C@@]12OC[C@@H]3[C@@H](c4ccccc4)[C@@](C)(C=C(Br)[C@@H]31)C2=O
InChIInChI=1S/C17H17BrO3/c1-16-8-12(18)14-11(9-21-17(14,20-2)15(16)19)13(16)10-6-4-3-5-7-10/h3-8,11,13-14H,9H2,1-2H3/t11-,13-,14-,16-,17-/m1/s1
InChIKeyUUFHZGUVVBDIID-TXNBRISYSA-N
XLogP3.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

(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
(1S,3S,6S,7S,10S)-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 101210350
(1R,3R,6R,7R,10R)-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 101210349
(2S,3R,4R,5S)-2,5-dibromo-2,5-dimethyl-3,4-diphenylcyclopentan-1-one
CID 132530978
(3S,5R)-9-bromo-6,6-dimethoxy-3-phenyl-1,4-dioxaspiro[4.5]deca-7,9-diene
CID 11428144
(1R,3R,6R,7R)-1,3-dimethoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10561084
(4S,5S)-2-methoxy-2-methyl-4,5-diphenyl-1,3-dioxolane
CID 14972315
(E)-3-[(1S,5R,6S)-2,2-dimethyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one
CID 132549132
(3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one
CID 10058396
(5S,6R)-2,2-dimethyl-6-phenyl-3-oxabicyclo[3.2.0]heptane
CID 171904735
(2S,3S,4S)-2-hydroxy-2,5,5-trimethyl-3,4-diphenylcyclopentan-1-one
CID 102142694
(1S,5R,6S,7R,8S,12S,14S,15S)-14,15-dimethoxy-14,15-dimethyl-6,7-diphenyl-3,10,13,16-tetraoxatricyclo[10.4.0.05,8]hexadecane-4,9-dione
CID 10625076

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,7S,10S)-8-bromo-3-methoxy-1-methyl-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The IUPAC name of (1S,3R,6R,7S,10S)-8-bromo-3-methoxy-1-methyl-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one (CID 11100162) is (1S,3R,6R,7S,10S)-8-bromo-3-methoxy-1-methyl-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one.
What is the SMILES notation for (1S,3R,6R,7S,10S)-8-bromo-3-methoxy-1-methyl-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The canonical SMILES for (1S,3R,6R,7S,10S)-8-bromo-3-methoxy-1-methyl-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@@](C)(C=C(Br)[C@@H]31)C2=O.
What is the InChIKey of (1S,3R,6R,7S,10S)-8-bromo-3-methoxy-1-methyl-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The InChIKey is UUFHZGUVVBDIID-TXNBRISYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-16-8-12(18)14-11(9-21-17(14,20-2)15(16)19)13(16)10-6-4-3-5-7-10/h3-8,11,13-14H,9H2,1-2H3/t11-,13-,14-,16-,17-/m1/s1.
What are the key properties of (1S,3R,6R,7S,10S)-8-bromo-3-methoxy-1-methyl-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
(1S,3R,6R,7S,10S)-8-bromo-3-methoxy-1-methyl-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one has a molecular weight of 349.22 g/mol, XLogP of 3.26, 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,10S)-8-bromo-3-methoxy-1-methyl-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one is sourced from PubChem (CID 11100162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).