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

C12H15BrO2 — CID 24776743

IUPAC(1S,3R,6R,7S)-8-bromo-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
SMILESCC1=C(Br)[C@H]2[C@]3(C)CO[C@@]2(C)C(=O)[C@H]1C3
InChIInChI=1S/C12H15BrO2/c1-6-7-4-11(2)5-15-12(3,10(7)14)9(11)8(6)13/h7,9H,4-5H2,1-3H3/t7-,9-,11-,12+/m0/s1
InChIKeyBBVIQINOXYLONU-JMWNJNDNSA-N
MW271.15 g/mol
LogP2.67
Rot. Bonds

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

(1S,3R,6R,7S)-8-bromo-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one (PubChem CID 24776743) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is (1S,3R,6R,7S)-8-bromo-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one.

Molecular Properties

Compound Name(1S,3R,6R,7S)-8-bromo-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
PubChem CID24776743
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name(1S,3R,6R,7S)-8-bromo-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
SMILESCC1=C(Br)[C@H]2[C@]3(C)CO[C@@]2(C)C(=O)[C@H]1C3
InChIInChI=1S/C12H15BrO2/c1-6-7-4-11(2)5-15-12(3,10(7)14)9(11)8(6)13/h7,9H,4-5H2,1-3H3/t7-,9-,11-,12+/m0/s1
InChIKeyBBVIQINOXYLONU-JMWNJNDNSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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
(1S,3R,6R,7S)-8-bromo-3-methoxy-1-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10967671
(1S,3R,6R,7S,10R)-8-bromo-3-methoxy-1,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 11022511
(1S,3R,6R,7S)-8-bromo-3-methoxy-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 11032592
(1S,3R,6R,7S)-8-bromo-3-methoxy-9-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 11033018
(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
(1S,3R,6R,7S,10R)-8-bromo-3-methoxy-10-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 11747716
(1S,3R,6R,7R)-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 23650905
(1S,3R,6R,7S)-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 24776744
6,7a-Dimethyl-2,3,3a,7a-tetrahydro-3,6-methano-1-benzofuran-7(6H)-one
CID 71381736
(1S,3R,7S)-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 101837371

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,7S)-8-bromo-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The IUPAC name of (1S,3R,6R,7S)-8-bromo-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one (CID 24776743) is (1S,3R,6R,7S)-8-bromo-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one.
What is the SMILES notation for (1S,3R,6R,7S)-8-bromo-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The canonical SMILES for (1S,3R,6R,7S)-8-bromo-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one is CC1=C(Br)[C@H]2[C@]3(C)CO[C@@]2(C)C(=O)[C@H]1C3.
What is the InChIKey of (1S,3R,6R,7S)-8-bromo-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The InChIKey is BBVIQINOXYLONU-JMWNJNDNSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-6-7-4-11(2)5-15-12(3,10(7)14)9(11)8(6)13/h7,9H,4-5H2,1-3H3/t7-,9-,11-,12+/m0/s1.
What are the key properties of (1S,3R,6R,7S)-8-bromo-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
(1S,3R,6R,7S)-8-bromo-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one has a molecular weight of 271.15 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,7S)-8-bromo-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one is sourced from PubChem (CID 24776743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).