(7S)-3-methoxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid

C11H12O3 — CID 7055821

IUPAC(7S)-3-methoxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
SMILESCOc1cc2c(cc1C)[C@@H](C(=O)O)C2
InChIInChI=1S/C11H12O3/c1-6-3-8-7(5-10(6)14-2)4-9(8)11(12)13/h3,5,9H,4H2,1-2H3,(H,12,13)/t9-/m0/s1
InChIKeyVTMKBVKISMVILO-VIFPVBQESA-N
MW192.21 g/mol
LogP1.73
Rot. Bonds2

About (7S)-3-methoxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid

(7S)-3-methoxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid (PubChem CID 7055821) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (7S)-3-methoxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid.

Molecular Properties

Compound Name(7S)-3-methoxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
PubChem CID7055821
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(7S)-3-methoxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
SMILESCOc1cc2c(cc1C)[C@@H](C(=O)O)C2
InChIInChI=1S/C11H12O3/c1-6-3-8-7(5-10(6)14-2)4-9(8)11(12)13/h3,5,9H,4H2,1-2H3,(H,12,13)/t9-/m0/s1
InChIKeyVTMKBVKISMVILO-VIFPVBQESA-N
XLogP1.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (7S)-3-methoxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid with MolForge

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Related Compounds

2,3-dimethoxy-9,10-dihydrophenanthrene-9-carboxylic acid
CID 70535600
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride
CID 88889516
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 7055845
(7R)-7-chloro-3-methoxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 7055831
3,4-dimethoxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 45101397
(4S)-7-methoxy-6-methyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 132934584
5,6-dimethoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18545807
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-[(3-methoxy-4-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methylamino]propan-1-one
CID 68529720
1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylethenamine;sulfane
CID 158722582
methyl (6Z)-2-methoxy-3,6-dimethyl-5,8,9,10-tetrahydrobenzo[8]annulene-10-carboxylate
CID 10588390
9-methoxy-10-methyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 91335996
1-(4-methoxy-2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 82501256

Frequently Asked Questions

What is the IUPAC name of (7S)-3-methoxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
The IUPAC name of (7S)-3-methoxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid (CID 7055821) is (7S)-3-methoxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid.
What is the SMILES notation for (7S)-3-methoxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
The canonical SMILES for (7S)-3-methoxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid is COc1cc2c(cc1C)[C@@H](C(=O)O)C2.
What is the InChIKey of (7S)-3-methoxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
The InChIKey is VTMKBVKISMVILO-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12O3/c1-6-3-8-7(5-10(6)14-2)4-9(8)11(12)13/h3,5,9H,4H2,1-2H3,(H,12,13)/t9-/m0/s1.
What are the key properties of (7S)-3-methoxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
(7S)-3-methoxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid has a molecular weight of 192.21 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-methoxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid is sourced from PubChem (CID 7055821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).