(1S,2R,5S,7R)-3-methoxytricyclo[5.3.0.02,5]deca-3,8-dien-10-one

C11H12O2 — CID 13395496

IUPAC(1S,2R,5S,7R)-3-methoxytricyclo[5.3.0.02,5]deca-3,8-dien-10-one
SMILESCOC1=C[C@@H]2C[C@@H]3C=CC(=O)[C@@H]3[C@H]12
InChIInChI=1S/C11H12O2/c1-13-9-5-7-4-6-2-3-8(12)10(6)11(7)9/h2-3,5-7,10-11H,4H2,1H3/t6-,7-,10+,11-/m0/s1
InChIKeyNJNMAURKJFKIPS-JDYBYMESSA-N
MW176.22 g/mol
LogP1.54
Rot. Bonds1

About (1S,2R,5S,7R)-3-methoxytricyclo[5.3.0.02,5]deca-3,8-dien-10-one

(1S,2R,5S,7R)-3-methoxytricyclo[5.3.0.02,5]deca-3,8-dien-10-one (PubChem CID 13395496) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is (1S,2R,5S,7R)-3-methoxytricyclo[5.3.0.02,5]deca-3,8-dien-10-one.

Molecular Properties

Compound Name(1S,2R,5S,7R)-3-methoxytricyclo[5.3.0.02,5]deca-3,8-dien-10-one
PubChem CID13395496
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name(1S,2R,5S,7R)-3-methoxytricyclo[5.3.0.02,5]deca-3,8-dien-10-one
SMILESCOC1=C[C@@H]2C[C@@H]3C=CC(=O)[C@@H]3[C@H]12
InChIInChI=1S/C11H12O2/c1-13-9-5-7-4-6-2-3-8(12)10(6)11(7)9/h2-3,5-7,10-11H,4H2,1H3/t6-,7-,10+,11-/m0/s1
InChIKeyNJNMAURKJFKIPS-JDYBYMESSA-N
XLogP1.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2R,5S,7R)-3-methoxytricyclo[5.3.0.02,5]deca-3,8-dien-10-one with MolForge

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Related Compounds

(3aS,3bR,6aS,7aR)-5-methoxy-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
CID 13284025
(5aR,6aS,9aR,9bS)-3,5a,6,6a,9a,9b-hexahydro-1H-pentaleno[1,2-c]oxepin-9-one
CID 101153120
(1R,6R)-4-methoxy-6,9,9-trimethylbicyclo[4.2.1]non-3-en-2-one
CID 10081797
(1R,6R)-5-methoxy-1,9,9-trimethylbicyclo[4.2.1]non-4-en-3-one
CID 10398151
3-Isobutoxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
CID 59446069
(6aR)-3-(2-methylpropoxy)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
CID 143749112
(1S,2R,6S,7R)-5-methoxy-4-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 11412842
(1S,2R,6S,7R)-5-methoxy-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 11415420
3a,4,7,7a-Tetrahydro-3-methoxy-4,7-methano-1H-inden-1-one
CID 13395490
(1R,2S,6R,7S)-5-methoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 13395491
8-Methoxy-1,4,4a,8a-tetrahydro-1,4-methanonaphthalene-5,6-dione
CID 45092972
[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl] acetate
CID 101145646

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R)-3-methoxytricyclo[5.3.0.02,5]deca-3,8-dien-10-one?
The IUPAC name of (1S,2R,5S,7R)-3-methoxytricyclo[5.3.0.02,5]deca-3,8-dien-10-one (CID 13395496) is (1S,2R,5S,7R)-3-methoxytricyclo[5.3.0.02,5]deca-3,8-dien-10-one.
What is the SMILES notation for (1S,2R,5S,7R)-3-methoxytricyclo[5.3.0.02,5]deca-3,8-dien-10-one?
The canonical SMILES for (1S,2R,5S,7R)-3-methoxytricyclo[5.3.0.02,5]deca-3,8-dien-10-one is COC1=C[C@@H]2C[C@@H]3C=CC(=O)[C@@H]3[C@H]12.
What is the InChIKey of (1S,2R,5S,7R)-3-methoxytricyclo[5.3.0.02,5]deca-3,8-dien-10-one?
The InChIKey is NJNMAURKJFKIPS-JDYBYMESSA-N. The full InChI is InChI=1S/C11H12O2/c1-13-9-5-7-4-6-2-3-8(12)10(6)11(7)9/h2-3,5-7,10-11H,4H2,1H3/t6-,7-,10+,11-/m0/s1.
What are the key properties of (1S,2R,5S,7R)-3-methoxytricyclo[5.3.0.02,5]deca-3,8-dien-10-one?
(1S,2R,5S,7R)-3-methoxytricyclo[5.3.0.02,5]deca-3,8-dien-10-one has a molecular weight of 176.22 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R)-3-methoxytricyclo[5.3.0.02,5]deca-3,8-dien-10-one is sourced from PubChem (CID 13395496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).