(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate

C11H11O4- — CID 7055845

IUPAC(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
SMILESCOc1cc2c(cc1OC)[C@@H](C(=O)[O-])C2
InChIInChI=1S/C11H12O4/c1-14-9-4-6-3-8(11(12)13)7(6)5-10(9)15-2/h4-5,8H,3H2,1-2H3,(H,12,13)/p-1/t8-/m0/s1
InChIKeyIHPWCJZOCLQJPX-QMMMGPOBSA-M
MW207.20 g/mol
LogP0.09
Rot. Bonds3

About (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate

(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate (PubChem CID 7055845) has the molecular formula C11H11O4- and a molecular weight of 207.20 g/mol. Its IUPAC name is (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate.

Molecular Properties

Compound Name(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
PubChem CID7055845
Molecular FormulaC11H11O4-
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Name(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
SMILESCOc1cc2c(cc1OC)[C@@H](C(=O)[O-])C2
InChIInChI=1S/C11H12O4/c1-14-9-4-6-3-8(11(12)13)7(6)5-10(9)15-2/h4-5,8H,3H2,1-2H3,(H,12,13)/p-1/t8-/m0/s1
InChIKeyIHPWCJZOCLQJPX-QMMMGPOBSA-M
XLogP0.09
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride
CID 88889516
3,4-dimethoxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 45101397
(7S)-3-methoxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
CID 7055821
1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylethenamine;sulfane
CID 158722582
5,6-dimethoxy-2,3-dihydro-1H-indene-1,2-diol
CID 71395890
5,6-dimethoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18545807
(12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate
CID 91747922
2,3-dimethoxy-9,10-dihydrophenanthrene-9-carboxylic acid
CID 70535600
(1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde
CID 11793456
7-(iodomethyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene
CID 46849743
(1S,2R)-N,N-diethyl-5,6-dimethoxy-1-methyl-2,3-dihydro-1H-indene-2-carboxamide
CID 125481783
6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 123462493

Frequently Asked Questions

What is the IUPAC name of (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate?
The IUPAC name of (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate (CID 7055845) is (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate.
What is the SMILES notation for (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate?
The canonical SMILES for (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate is COc1cc2c(cc1OC)[C@@H](C(=O)[O-])C2.
What is the InChIKey of (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate?
The InChIKey is IHPWCJZOCLQJPX-QMMMGPOBSA-M. The full InChI is InChI=1S/C11H12O4/c1-14-9-4-6-3-8(11(12)13)7(6)5-10(9)15-2/h4-5,8H,3H2,1-2H3,(H,12,13)/p-1/t8-/m0/s1.
What are the key properties of (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate?
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate has a molecular weight of 207.20 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate is sourced from PubChem (CID 7055845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).