(1S,2S,5R,6R)-8-methoxy-1-methyltricyclo[4.4.0.02,5]deca-3,8-diene-7,10-dione

C12H12O3 — CID 10932574

IUPAC(1S,2S,5R,6R)-8-methoxy-1-methyltricyclo[4.4.0.02,5]deca-3,8-diene-7,10-dione
SMILESCOC1=CC(=O)[C@]2(C)[C@H](C1=O)[C@@H]1C=C[C@@H]12
InChIInChI=1S/C12H12O3/c1-12-7-4-3-6(7)10(12)11(14)8(15-2)5-9(12)13/h3-7,10H,1-2H3/t6-,7+,10+,12-/m1/s1
InChIKeyYGZSGWYFIVIOCC-PBAAAUGASA-N
MW204.22 g/mol
LogP1.11
Rot. Bonds1

About (1S,2S,5R,6R)-8-methoxy-1-methyltricyclo[4.4.0.02,5]deca-3,8-diene-7,10-dione

(1S,2S,5R,6R)-8-methoxy-1-methyltricyclo[4.4.0.02,5]deca-3,8-diene-7,10-dione (PubChem CID 10932574) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (1S,2S,5R,6R)-8-methoxy-1-methyltricyclo[4.4.0.02,5]deca-3,8-diene-7,10-dione.

Molecular Properties

Compound Name(1S,2S,5R,6R)-8-methoxy-1-methyltricyclo[4.4.0.02,5]deca-3,8-diene-7,10-dione
PubChem CID10932574
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(1S,2S,5R,6R)-8-methoxy-1-methyltricyclo[4.4.0.02,5]deca-3,8-diene-7,10-dione
SMILESCOC1=CC(=O)[C@]2(C)[C@H](C1=O)[C@@H]1C=C[C@@H]12
InChIInChI=1S/C12H12O3/c1-12-7-4-3-6(7)10(12)11(14)8(15-2)5-9(12)13/h3-7,10H,1-2H3/t6-,7+,10+,12-/m1/s1
InChIKeyYGZSGWYFIVIOCC-PBAAAUGASA-N
XLogP1.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4aR,5S,8aR)-5-hydroxy-8a-(hydroxymethyl)-3-methoxy-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 15525817
(4aS,5R,8aR)-8a-(2-hydroxyethyl)-3,5-dimethoxy-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 135010545
(1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 102515851
3-methoxy-6,6-dimethylpyran-2,5-dione
CID 130027764
(1S)-3-methoxy-1,7,8-trimethylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314443
4-methoxy-1-prop-1-enyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 163014231
6,18-dimethoxyheptacyclo[10.8.0.01,17.02,11.05,9.09,14.010,13]icosa-4,6,16,18-tetraene-3,8,15,20-tetrone
CID 102585768
(7R,8R)-3-methoxy-7,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314441
8-methoxy-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 15849263
(1S,6R,7R,8S)-3-methoxy-1,7-dimethyl-8-(4-methylphenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione
CID 10107946
5-hydroxy-3-methoxy-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 12695569
(4aR,8S,8aS)-2-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 15783867

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R)-8-methoxy-1-methyltricyclo[4.4.0.02,5]deca-3,8-diene-7,10-dione?
The IUPAC name of (1S,2S,5R,6R)-8-methoxy-1-methyltricyclo[4.4.0.02,5]deca-3,8-diene-7,10-dione (CID 10932574) is (1S,2S,5R,6R)-8-methoxy-1-methyltricyclo[4.4.0.02,5]deca-3,8-diene-7,10-dione.
What is the SMILES notation for (1S,2S,5R,6R)-8-methoxy-1-methyltricyclo[4.4.0.02,5]deca-3,8-diene-7,10-dione?
The canonical SMILES for (1S,2S,5R,6R)-8-methoxy-1-methyltricyclo[4.4.0.02,5]deca-3,8-diene-7,10-dione is COC1=CC(=O)[C@]2(C)[C@H](C1=O)[C@@H]1C=C[C@@H]12.
What is the InChIKey of (1S,2S,5R,6R)-8-methoxy-1-methyltricyclo[4.4.0.02,5]deca-3,8-diene-7,10-dione?
The InChIKey is YGZSGWYFIVIOCC-PBAAAUGASA-N. The full InChI is InChI=1S/C12H12O3/c1-12-7-4-3-6(7)10(12)11(14)8(15-2)5-9(12)13/h3-7,10H,1-2H3/t6-,7+,10+,12-/m1/s1.
What are the key properties of (1S,2S,5R,6R)-8-methoxy-1-methyltricyclo[4.4.0.02,5]deca-3,8-diene-7,10-dione?
(1S,2S,5R,6R)-8-methoxy-1-methyltricyclo[4.4.0.02,5]deca-3,8-diene-7,10-dione has a molecular weight of 204.22 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R)-8-methoxy-1-methyltricyclo[4.4.0.02,5]deca-3,8-diene-7,10-dione is sourced from PubChem (CID 10932574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).