(1S)-3-methoxy-1,7,8-trimethylbicyclo[4.2.0]oct-3-ene-2,5-dione

C12H16O3 — CID 5314443

IUPAC(1S)-3-methoxy-1,7,8-trimethylbicyclo[4.2.0]oct-3-ene-2,5-dione
SMILESCOC1=CC(=O)C2C(C)C(C)[C@]2(C)C1=O
InChIInChI=1S/C12H16O3/c1-6-7(2)12(3)10(6)8(13)5-9(15-4)11(12)14/h5-7,10H,1-4H3/t6?,7?,10?,12-/m0/s1
InChIKeyBAVFHYDPYNQFQP-NAMPDZGBSA-N
MW208.26 g/mol
LogP1.58
Rot. Bonds1

About (1S)-3-methoxy-1,7,8-trimethylbicyclo[4.2.0]oct-3-ene-2,5-dione

(1S)-3-methoxy-1,7,8-trimethylbicyclo[4.2.0]oct-3-ene-2,5-dione (PubChem CID 5314443) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1S)-3-methoxy-1,7,8-trimethylbicyclo[4.2.0]oct-3-ene-2,5-dione.

Molecular Properties

Compound Name(1S)-3-methoxy-1,7,8-trimethylbicyclo[4.2.0]oct-3-ene-2,5-dione
PubChem CID5314443
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1S)-3-methoxy-1,7,8-trimethylbicyclo[4.2.0]oct-3-ene-2,5-dione
SMILESCOC1=CC(=O)C2C(C)C(C)[C@]2(C)C1=O
InChIInChI=1S/C12H16O3/c1-6-7(2)12(3)10(6)8(13)5-9(15-4)11(12)14/h5-7,10H,1-4H3/t6?,7?,10?,12-/m0/s1
InChIKeyBAVFHYDPYNQFQP-NAMPDZGBSA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,6R,7R,8S)-3-methoxy-1,7-dimethyl-8-(4-methylphenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione
CID 10107946
(4aR,8S,8aS)-2-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 15783867
(7R,8R)-3-methoxy-7,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314441
(4aS,8R,8aS)-2,8a-dimethoxy-8-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 134979773
(4aR,8aS)-2-methoxy-8a-methyl-6-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 10014904
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
(1S,2S,5R,6R)-8-methoxy-1-methyltricyclo[4.4.0.02,5]deca-3,8-diene-7,10-dione
CID 10932574
2,6-dimethoxy-4-methylcyclohexa-2,5-dien-1-one
CID 142171284
(1S)-9-hydroxy-4-methoxy-8,8-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one
CID 135013991
(1S,2S,7R,9R,13R,14S,15S,16S,17S)-13,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
CID 162883277
2-methoxy-4,4,6,6-tetramethylcyclohex-2-en-1-one
CID 23264733
3-methoxy-6,6-dimethylpyran-2,5-dione
CID 130027764

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methoxy-1,7,8-trimethylbicyclo[4.2.0]oct-3-ene-2,5-dione?
The IUPAC name of (1S)-3-methoxy-1,7,8-trimethylbicyclo[4.2.0]oct-3-ene-2,5-dione (CID 5314443) is (1S)-3-methoxy-1,7,8-trimethylbicyclo[4.2.0]oct-3-ene-2,5-dione.
What is the SMILES notation for (1S)-3-methoxy-1,7,8-trimethylbicyclo[4.2.0]oct-3-ene-2,5-dione?
The canonical SMILES for (1S)-3-methoxy-1,7,8-trimethylbicyclo[4.2.0]oct-3-ene-2,5-dione is COC1=CC(=O)C2C(C)C(C)[C@]2(C)C1=O.
What is the InChIKey of (1S)-3-methoxy-1,7,8-trimethylbicyclo[4.2.0]oct-3-ene-2,5-dione?
The InChIKey is BAVFHYDPYNQFQP-NAMPDZGBSA-N. The full InChI is InChI=1S/C12H16O3/c1-6-7(2)12(3)10(6)8(13)5-9(15-4)11(12)14/h5-7,10H,1-4H3/t6?,7?,10?,12-/m0/s1.
What are the key properties of (1S)-3-methoxy-1,7,8-trimethylbicyclo[4.2.0]oct-3-ene-2,5-dione?
(1S)-3-methoxy-1,7,8-trimethylbicyclo[4.2.0]oct-3-ene-2,5-dione has a molecular weight of 208.26 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methoxy-1,7,8-trimethylbicyclo[4.2.0]oct-3-ene-2,5-dione is sourced from PubChem (CID 5314443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).