dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate

C19H18O4 — CID 134853900

IUPACdimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate
SMILESCOC(=O)[C@@H]1c2ccccc2Cc2ccccc2[C@H]1C(=O)OC
InChIInChI=1S/C19H18O4/c1-22-18(20)16-14-9-5-3-7-12(14)11-13-8-4-6-10-15(13)17(16)19(21)23-2/h3-10,16-17H,11H2,1-2H3/t16-,17-/m1/s1
InChIKeyYCQKPXFVZXKCER-IAGOWNOFSA-N
MW310.35 g/mol
LogP2.80
Rot. Bonds2

About dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate

dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate (PubChem CID 134853900) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate
PubChem CID134853900
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Namedimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate
SMILESCOC(=O)[C@@H]1c2ccccc2Cc2ccccc2[C@H]1C(=O)OC
InChIInChI=1S/C19H18O4/c1-22-18(20)16-14-9-5-3-7-12(14)11-13-8-4-6-10-15(13)17(16)19(21)23-2/h3-10,16-17H,11H2,1-2H3/t16-,17-/m1/s1
InChIKeyYCQKPXFVZXKCER-IAGOWNOFSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate with MolForge

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Related Compounds

methyl (1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 102001294
methyl 2-oxo-1,3-dihydroindene-1-carboxylate
CID 10888732
methyl (1R,2R)-2-phenyl-2,3-dihydro-1H-indene-1-carboxylate
CID 101211176
methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 83985069
methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173
methyl (4S,5S)-3-cyclopentyl-2-oxo-4-phenyl-4,5-dihydro-1H-3-benzazepine-5-carboxylate
CID 135036503
methyl (4R,9aR)-9a-(hydroxymethyl)-3-oxo-1,3a,4,9-tetrahydrobenzo[f][2]benzofuran-4-carboxylate
CID 102346484
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
methyl (1S,2S)-1-hydroxy-3-methylidene-1,2-dihydroindene-2-carboxylate
CID 102419080
dimethyl (4S,9R)-4,5,9,10-tetrahydropyrene-4,9-dicarboxylate
CID 102370718
1-(9,10-dihydroanthracen-9-yl)butane-1,3-dione
CID 3687478
methyl 3-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 77428227

Frequently Asked Questions

What is the IUPAC name of dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate?
The IUPAC name of dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate (CID 134853900) is dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate?
The canonical SMILES for dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate is COC(=O)[C@@H]1c2ccccc2Cc2ccccc2[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate?
The InChIKey is YCQKPXFVZXKCER-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H18O4/c1-22-18(20)16-14-9-5-3-7-12(14)11-13-8-4-6-10-15(13)17(16)19(21)23-2/h3-10,16-17H,11H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate?
dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate has a molecular weight of 310.35 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate is sourced from PubChem (CID 134853900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).